2-[4-(dimethylcarbamoyl)phenyl]-2-[(isoquinolin-5-ylmethyl)(methyl)amino]acetic acid

• ChemBase编号: 486810
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N(Cc1c2c(cncc2)ccc1)(C(C(=O)O)c1ccc(C(=O)N(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(=O)N(C)C)C(=O)O)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H23N3O3/c1-24(2)21(26)16-9-7-15(8-10-16)20(22(27)28)25(3)14-18-6-4-5-17-13-23-12-11-19(17)18/h4-13,20H,14H2,1-3H3,(H,27,28)
• InChIKey: INRFZFGGSIHGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylcarbamoyl)phenyl]-2-[(isoquinolin-5-ylmethyl)(methyl)amino]acetic acid
• IUPAC传统名: [4-(dimethylcarbamoyl)phenyl][(isoquinolin-5-ylmethyl)(methyl)amino]acetic acid
• 别名: {4-[(dimethylamino)carbonyl]phenyl}[(isoquinolin-5-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.278929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40979537
• LogD (pH = 7.4): -0.33581874
• Log P: -0.33484495
• 摩尔折射率: 108.2083 cm^3
• 极化性: 42.443504 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.65
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6