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

• ChemBase编号: 478176
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(C)(C)C)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C18H26N2O4S/c1-18(2,3)17(21)20-8-6-13-10-16(5-4-14(13)11-20)25(22,23)19-15-7-9-24-12-15/h4-5,10,15,19H,6-9,11-12H2,1-3H3
• InChIKey: DWOLJTYEIJTZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-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): 1.7118853
• LogD (pH = 7.4): 1.7111483
• Log P: 1.711895
• 摩尔折射率: 96.5486 cm^3
• 极化性: 38.16657 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: 1.37
• LOG S: -3.04
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3