(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 622840
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: N1(C(=O)c2ncc(cc2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cc1ccc(nc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O5/c1-11-2-4-15(20-7-11)18(22)21-8-13(14(9-21)19(23)24)12-3-5-16-17(6-12)26-10-25-16/h2-7,13-14H,8-10H2,1H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: HPBUZXMOJDCKDP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4974115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14329626
• LogD (pH = 7.4): -1.5194254
• Log P: 1.7261872
• 摩尔折射率: 91.4025 cm^3
• 极化性: 35.150078 Å^3
• 极化表面积: 88.96 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: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3