(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 473071
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H23N3O4/c1-22(2)19-6-3-13(8-21-19)9-23-10-15(16(11-23)20(24)25)14-4-5-17-18(7-14)27-12-26-17/h3-8,15-16H,9-12H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: JUZRACCCUFUQLP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7878628
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45110768
• LogD (pH = 7.4): -0.43261805
• Log P: -0.42807418
• 摩尔折射率: 101.1463 cm^3
• 极化性: 38.68152 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.76
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5