2-(1-methylcyclopropanecarbonyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 778102
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3(CC3)C)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C18H24N2O4S/c1-18(6-7-18)17(21)20-8-4-13-10-16(3-2-14(13)11-20)25(22,23)19-15-5-9-24-12-15/h2-3,10,15,19H,4-9,11-12H2,1H3
• InChIKey: XMCBNRYFETXESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylcyclopropanecarbonyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(1-methylcyclopropanecarbonyl)-N-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(1-methylcyclopropyl)carbonyl]-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.111534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2481594
• LogD (pH = 7.4): 1.2474223
• Log P: 1.2481692
• 摩尔折射率: 94.7464 cm^3
• 极化性: 37.44825 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.75
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3