(3R)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 725486
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c2c(CNC(=O)[C@@H]3NCc4c(C3)cccc4)cccc2)cncc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H20N4O/c25-20(18-11-15-5-1-2-6-16(15)12-22-18)23-13-17-7-3-4-8-19(17)24-10-9-21-14-24/h1-10,14,18,22H,11-13H2,(H,23,25)/t18-/m1/s1
• InChIKey: IPAUIURSYQSDJZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-{[2-(imidazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-[2-(1H-imidazol-1-yl)benzyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.288952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62635326
• LogD (pH = 7.4): 1.5372536
• Log P: 2.165794
• 摩尔折射率: 107.7254 cm^3
• 极化性: 38.235573 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4