(3S,4R)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 495161
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18(12-23-19(25)14-8-4-5-9-17(14)21-23)22-10-15(16(11-22)20(26)27)13-6-2-1-3-7-13/h1-9,15-16,21H,10-12H2,(H,26,27)/t15-,16+/m0/s1
• InChIKey: UUMRKFPXMVFTNL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9379668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6587517
• LogD (pH = 7.4): -0.96637887
• Log P: 2.22805
• 摩尔折射率: 99.5494 cm^3
• 极化性: 37.08312 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4