N-(propan-2-yl)-7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 657740
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)NC(C)C)CCc2cc1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H27N3O3S/c1-16(2)23-22(26)24-13-11-17-9-10-20(14-19(17)15-24)29(27,28)25-12-5-7-18-6-3-4-8-21(18)25/h3-4,6,8-10,14,16H,5,7,11-13,15H2,1-2H3,(H,23,26)
• InChIKey: ITIWMFMCCCBPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-N-isopropyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-N-isopropyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0407374
• LogD (pH = 7.4): 3.0407374
• Log P: 3.0407374
• 摩尔折射率: 114.5618 cm^3
• 极化性: 44.48269 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2