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

• ChemBase编号: 500965
• 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)CCC3CC3)CC2)cc1)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1)CCC1CC1
• InChI: InChI=1S/C19H26N2O4S/c22-19(6-3-14-1-2-14)21-9-7-15-11-18(5-4-16(15)12-21)26(23,24)20-17-8-10-25-13-17/h4-5,11,14,17,20H,1-3,6-10,12-13H2
• InChIKey: DFVTYKKVSSYVGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.111535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3253154
• LogD (pH = 7.4): 1.3245782
• Log P: 1.325325
• 摩尔折射率: 99.4215 cm^3
• 极化性: 39.282284 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: 1.57
• LOG S: -3.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5