(3R)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 700335
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-23(13-19-22-16-9-5-6-10-18(16)24(19)2)20(25)17-11-14-7-3-4-8-15(14)12-21-17/h3-10,17,21H,11-13H2,1-2H3/t17-/m1/s1
• InChIKey: ZNJJYWQKRZSFAK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2284314
• LogD (pH = 7.4): 1.5884957
• Log P: 2.2094061
• 摩尔折射率: 97.8079 cm^3
• 极化性: 39.079933 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.64