7-[(1R,5R)-2-(hydroxyimino)-5-[(3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-1-[2-(pyridin-3-yl)piperidin-1-yl]heptan-1-one

• ChemBase编号: 186666
• 分子式: C30H47N3O3
• 平均质量: 497.71248
• 单一同位素质量: 497.36174238
• SMILES: N1(C(c2cnccc2)CCCC1)C(=O)CCCCCC[C@H]1/C(=N/O)/CC[C@@H]1C=C[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](C=C[C@H]1CC/C(=N\O)/[C@@H]1CCCCCCC(=O)N1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C30H47N3O3/c1-2-3-6-13-26(34)19-17-24-18-20-28(32-36)27(24)14-7-4-5-8-16-30(35)33-22-10-9-15-29(33)25-12-11-21-31-23-25/h11-12,17,19,21,23-24,26-27,29,34,36H,2-10,13-16,18,20,22H2,1H3/t24-,26-,27+,29?/m0/s1
• InChIKey: IEGKQGJVAGXVNJ-JHXQLSCNSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5R)-2-(hydroxyimino)-5-[(3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-1-[2-(pyridin-3-yl)piperidin-1-yl]heptan-1-one
• IUPAC传统名: 7-[(1R,5R)-2-(hydroxyimino)-5-[(3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-1-[2-(pyridin-3-yl)piperidin-1-yl]heptan-1-one

登记号

• PubChem SID: 164242576
• PubChem CID: 71753104

理论计算性质

• Acid pKa: 11.433288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.738132
• LogD (pH = 7.4): 5.805877
• Log P: 5.8068724
• 摩尔折射率: 146.5852 cm^3
• 极化性: 57.016174 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Diastereomers
• 分类: Rare Derivatives of Natural Compounds