2-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 466644
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(OCC(=O)O)cc1)O)N1CCCCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H26N2O4/c21-17-12-19(11-16(17)20-8-2-1-3-9-20)10-14-4-6-15(7-5-14)24-13-18(22)23/h4-7,16-17,21H,1-3,8-13H2,(H,22,23)/t16-,17-/m0/s1
• InChIKey: GOFVYPPUIVJHHD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0906947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4448353
• LogD (pH = 7.4): -1.3747358
• Log P: -1.3733749
• 摩尔折射率: 90.9733 cm^3
• 极化性: 35.83619 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -4.25
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6