(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 522491
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H20N2O3/c1-14-6-2-5-9-17(14)18-12-24(13-19(18)22(26)27)21(25)20-10-15-7-3-4-8-16(15)11-23-20/h2-11,18-19H,12-13H2,1H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: QTCSNTDQEXJURY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(isoquinoline-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(isoquinolin-3-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1577587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8659191
• LogD (pH = 7.4): 0.16320823
• Log P: 3.2255406
• 摩尔折射率: 102.0858 cm^3
• 极化性: 40.12532 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: 2.74
• LOG S: -4.17
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3