2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 553639
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H28N2O3/c22-14-17-13-21(10-15-6-2-3-7-18(15)19(23)24)12-16(17)11-20-8-4-1-5-9-20/h2-3,6-7,16-17,22H,1,4-5,8-14H2,(H,23,24)/t16-,17-/m1/s1
• InChIKey: MQQRTYCRHBKEIC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.181871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.470338
• LogD (pH = 7.4): -1.7543314
• Log P: -1.3021276
• 摩尔折射率: 95.8697 cm^3
• 极化性: 36.96072 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.03
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6