(3S,4R)-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 494424
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H18N2O4/c24-19-15-9-5-4-8-14(15)16(10-22-19)20(25)23-11-17(18(12-23)21(26)27)13-6-2-1-3-7-13/h1-10,17-18H,11-12H2,(H,22,24)(H,26,27)/t17-,18+/m0/s1
• InChIKey: RSVVOXZOYYZGIR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-oxo-2H-isoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9951932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22483876
• LogD (pH = 7.4): -1.4229026
• Log P: 1.7389526
• 摩尔折射率: 99.2441 cm^3
• 极化性: 37.58786 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.32
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3