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

• ChemBase编号: 839772
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1cc2CN(C(=O)C3COCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1cccnc1)C)C1COCC1
• InChI: InChI=1S/C21H25N3O4S/c1-23(13-16-3-2-8-22-12-16)29(26,27)20-5-4-17-6-9-24(14-19(17)11-20)21(25)18-7-10-28-15-18/h2-5,8,11-12,18H,6-7,9-10,13-15H2,1H3
• InChIKey: FNLQNIIVMSBAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8025779
• LogD (pH = 7.4): 0.8729578
• Log P: 0.8739536
• 摩尔折射率: 110.5842 cm^3
• 极化性: 43.170933 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 0.91
• LOG S: -1.71
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4