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

• ChemBase编号: 635391
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N3O5/c1-3-22-15(6-11(2)20-22)18(23)21-8-13(14(9-21)19(24)25)12-4-5-16-17(7-12)27-10-26-16/h4-7,13-14H,3,8-10H2,1-2H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: FIUMOSYLRBIKHQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7134297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7824428
• LogD (pH = 7.4): -2.29057
• Log P: 0.89829475
• 摩尔折射率: 107.0112 cm^3
• 极化性: 36.48879 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.36
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4