(3S,4R)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 548868
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O5/c22-17(23)14-9-21(8-13(14)11-2-1-5-19-7-11)18(24)20-12-3-4-15-16(6-12)26-10-25-15/h1-7,13-14H,8-10H2,(H,20,24)(H,22,23)/t13-,14+/m0/s1
• InChIKey: USRLLXFSECAYCV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1,3-benzodioxol-5-ylamino)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5293126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.653422
• LogD (pH = 7.4): -2.1877735
• Log P: -0.015137378
• 摩尔折射率: 91.1946 cm^3
• 极化性: 34.739563 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.44
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 3