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

• ChemBase编号: 568676
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-2-3-12-7-15(21-20-12)18(23)22-8-13(14(9-22)19(24)25)11-4-5-16-17(6-11)27-10-26-16/h4-7,13-14H,2-3,8-10H2,1H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: TZZLTUKNOZZNAK-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5292606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30244327
• LogD (pH = 7.4): -1.6953654
• Log P: 1.5205343
• 摩尔折射率: 96.2745 cm^3
• 极化性: 36.565315 Å^3
• 极化表面积: 104.75 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: 2
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5