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

• ChemBase编号: 858625
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C16H23NO6/c1-22-12-3-13(16(20)21)14(15(4-12)23-2)7-17-5-10(8-18)11(6-17)9-19/h3-4,10-11,18-19H,5-9H2,1-2H3,(H,20,21)/t10-,11-/m0/s1
• InChIKey: NPXMZTRQYFMSDF-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7787216
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1273334
• LogD (pH = 7.4): -3.1673882
• Log P: -3.1280622
• 摩尔折射率: 84.9273 cm^3
• 极化性: 32.687145 Å^3
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.26
• LOG S: -1.35
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 7