7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(piperidin-1-yl)cyclopentyl]hept-4-enoic acid hydrochloride

• ChemBase编号: 154180
• 分子式: C30H40ClNO4
• 平均质量: 514.0959
• 单一同位素质量: 513.26458645
• SMILES: c1ccc(cc1)c1ccc(cc1)CO[C@H]1C[C@@H]([C@@H]([C@H]1CC/C=C/CCC(=O)O)N1CCCCC1)O.Cl
• Canonical SMILES: OC(=O)CC/C=C/CC[C@H]1[C@@H](OCc2ccc(cc2)c2ccccc2)C[C@@H]([C@@H]1N1CCCCC1)O.Cl
• InChI: InChI=1S/C30H39NO4.ClH/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31;/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34);1H/t26-,27-,28-,30+;/m0./s1
• InChIKey: ZYOBZRTZRQKKNC-TZGCDWQGSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(piperidin-1-yl)cyclopentyl]hept-4-enoic acid hydrochloride
• IUPAC传统名: 7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(piperidin-1-yl)cyclopentyl]hept-4-enoic acid hydrochloride
• 别名: (4Z)-7-[(1R,2R,3S,5S)-5-([1,1′-Biphenyl]-4-ylmethoxy)-3-hydroxy-2-(1-piperidinyl)cyclopentyl]-4-heptenoic acid hydrochloride; GR 32191B

登记号

• CAS号: 87248-13-3
• MDL号: MFCD04113055
• PubChem SID: 162248319
• PubChem CID: 6435456

理论计算性质

• Acid pKa: 4.012908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5252316
• LogD (pH = 7.4): 2.5358295
• Log P: 2.536084
• 摩尔折射率: 140.7915 cm^3
• 极化性: 56.096622 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ~16 mg/mL
• 外观: off-white solid
• 熔点: 127-128 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C30H40NO4Cl

详细说明

Sigma Aldrich - G5044

Biochem/physiol Actions
Selective TP prostanoid receptor antagonist. Inhibits U-46619-induced contraction of guinea pig trachea with IC50=1.8 nM.
Legal Information
Manufactured and sold under agreement from Glaxo-Smith-Kline