N-cyclobutyl-2-(2-methoxybutanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 591355
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(OC)CC)CCc2cc1)NC1CCC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)OC
• InChI: InChI=1S/C18H26N2O4S/c1-3-17(24-2)18(21)20-10-9-13-7-8-16(11-14(13)12-20)25(22,23)19-15-5-4-6-15/h7-8,11,15,17,19H,3-6,9-10,12H2,1-2H3
• InChIKey: GXNWMLQDDOLQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(2-methoxybutanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-cyclobutyl-2-(2-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-cyclobutyl-2-(2-methoxybutanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.838421
• LogD (pH = 7.4): 1.8376726
• Log P: 1.8384305
• 摩尔折射率: 96.5196 cm^3
• 极化性: 38.1666 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5