(3R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 545388
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)([C@@H]1NCc2c(C1)cccc2)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H21N3OS/c1-12-16(22-11-19-12)7-8-20(2)17(21)15-9-13-5-3-4-6-14(13)10-18-15/h3-6,11,15,18H,7-10H2,1-2H3/t15-/m1/s1
• InChIKey: QZHWYZSIEGMILX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5077941
• LogD (pH = 7.4): 1.2175488
• Log P: 1.837569
• 摩尔折射率: 89.1231 cm^3
• 极化性: 34.34383 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: 1.13
• LOG S: -2.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4