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

• ChemBase编号: 323541
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CCOCC3)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)C1CCOCC1
• InChI: InChI=1S/C19H26N2O4S/c22-19(15-7-10-25-11-8-15)21-9-6-14-4-5-18(12-16(14)13-21)26(23,24)20-17-2-1-3-17/h4-5,12,15,17,20H,1-3,6-11,13H2
• InChIKey: QSBVAHOKBIFDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.105105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3422614
• LogD (pH = 7.4): 1.3415134
• Log P: 1.3422712
• 摩尔折射率: 99.799 cm^3
• 极化性: 39.282314 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: 1.46
• LOG S: -3.21
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3