(3S,4R)-1-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 339302
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C21H18N2O3/c24-20(17-8-4-7-15-11-22-10-9-16(15)17)23-12-18(19(13-23)21(25)26)14-5-2-1-3-6-14/h1-11,18-19H,12-13H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: DNRIJCUQNNZKIM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(isoquinolin-5-ylcarbonyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6355147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9909892
• LogD (pH = 7.4): -0.69632626
• Log P: 1.7375631
• 摩尔折射率: 97.4166 cm^3
• 极化性: 38.35553 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.67
• LOG S: -3.15
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3