N-cyclopentyl-7-[methyl(propan-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 440421
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)NC3CCCC3)CCc2cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC1CCCC1)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(2)21(3)26(24,25)18-9-8-15-10-11-22(13-16(15)12-18)19(23)20-17-6-4-5-7-17/h8-9,12,14,17H,4-7,10-11,13H2,1-3H3,(H,20,23)
• InChIKey: VUWPVZBKJYLANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-7-[methyl(propan-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-cyclopentyl-7-[isopropyl(methyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-cyclopentyl-7-{[isopropyl(methyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.50836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2530236
• LogD (pH = 7.4): 2.2530236
• Log P: 2.2530236
• 摩尔折射率: 103.2868 cm^3
• 极化性: 40.43501 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3