(3R)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 713092
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)([C@@H]1NCc2c(C1)cccc2)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H24N2O2S/c1-25-18-8-6-15(7-9-18)14-22(10-11-23)20(24)19-12-16-4-2-3-5-17(16)13-21-19/h2-9,19,21,23H,10-14H2,1H3/t19-/m1/s1
• InChIKey: PVMBVGROGAYKLM-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22024441
• LogD (pH = 7.4): 1.9451537
• Log P: 2.5644205
• 摩尔折射率: 103.7249 cm^3
• 极化性: 40.32003 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6