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

• ChemBase编号: 638615
• 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(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-3-14-10(2)17(21-20-14)18(23)22-7-12(13(8-22)19(24)25)11-4-5-15-16(6-11)27-9-26-15/h4-6,12-13H,3,7-9H2,1-2H3,(H,20,21)(H,24,25)/t12-,13+/m0/s1
• InChIKey: KKWPISCMMIJZGG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6158698
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14569107
• LogD (pH = 7.4): -1.5949005
• Log P: 1.6127963
• 摩尔折射率: 96.7147 cm^3
• 极化性: 36.492207 Å^3
• 极化表面积: 104.75 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: 2
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 4