2-(2-hydroxyacetyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 426053
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1cc2CN(C(=O)CO)CCc2cc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H21N3O4S/c1-20(11-14-3-2-7-19-10-14)26(24,25)17-5-4-15-6-8-21(18(23)13-22)12-16(15)9-17/h2-5,7,9-10,22H,6,8,11-13H2,1H3
• InChIKey: LDNVPLMEIPGMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyacetyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-hydroxyacetyl)-N-methyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-glycoloyl-N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.63121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14701468
• LogD (pH = 7.4): -0.07663505
• Log P: -0.075639024
• 摩尔折射率: 98.2907 cm^3
• 极化性: 38.3149 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.97
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4