2-(3-methylbutanoyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 620569
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC(C)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CC(CC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(2)10-19(22)21-8-7-15-11-18(6-5-16(15)13-21)26(23,24)20-12-17-4-3-9-25-17/h5-6,11,14,17,20H,3-4,7-10,12-13H2,1-2H3
• InChIKey: BBHWYMZVKXHSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutanoyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(3-methylbutanoyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(3-methylbutanoyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

Provided by Chembridge

• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 101.2673 cm^3
• 极化性: 40.001812 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
• Acid pKa: 10.121232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8618356
• LogD (pH = 7.4): 1.8611146
• Log P: 1.8618449