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

• ChemBase编号: 768852
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3CCC3)CC2)cc1)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1)C1CCC1
• InChI: InChI=1S/C19H26N2O4S/c22-19(14-3-1-4-14)21-9-8-15-11-18(7-6-16(15)13-21)26(23,24)20-12-17-5-2-10-25-17/h6-7,11,14,17,20H,1-5,8-10,12-13H2
• InChIKey: MLVALFFYDPJQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.121232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6540768
• LogD (pH = 7.4): 1.6533558
• Log P: 1.6540862
• 摩尔折射率: 99.491 cm^3
• 极化性: 39.28231 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4