2-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 616108
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C19H28N2O5/c1-25-13-8-14(19(23)24)15(18(9-13)26-2)10-20-11-16(17(22)12-20)21-6-4-3-5-7-21/h8-9,16-17,22H,3-7,10-12H2,1-2H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: BYQJGLRLKDAJTH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.6605577
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3892614
• LogD (pH = 7.4): -1.3543221
• Log P: -1.3509152
• 摩尔折射率: 98.6081 cm^3
• 极化性: 38.342575 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6