(2R)-2-amino-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 693529
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2c(CNC(=O)[C@H](N)C(C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC([C@H](C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)N)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)18(21)20(25)23-12-16-8-5-10-22-19(16)24-11-9-15-6-3-4-7-17(15)13-24/h3-8,10,14,18H,9,11-13,21H2,1-2H3,(H,23,25)/t18-/m1/s1
• InChIKey: MZQPZUCBRFIZDB-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: (2R)-2-amino-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-methylbutanamide
• 别名: N~1~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-D-valinamide

理论计算性质

JChem

• Acid pKa: 15.332218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68584204
• LogD (pH = 7.4): 1.5365067
• Log P: 2.699181
• 摩尔折射率: 101.3318 cm^3
• 极化性: 38.664337 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5