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

• ChemBase编号: 851212
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: n1c(scc1CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3OS/c1-24(13-18-14-26-20(23-18)15-7-3-2-4-8-15)21(25)19-11-16-9-5-6-10-17(16)12-22-19/h2-10,14,19,22H,11-13H2,1H3/t19-/m1/s1
• InChIKey: DGQROSZBCICQRZ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0466552
• LogD (pH = 7.4): 2.7717223
• Log P: 3.3913403
• 摩尔折射率: 114.4615 cm^3
• 极化性: 41.029747 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4