2-(1-methylcyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 643759
• 分子式: C19H22N2O3S2
• 平均质量: 390.51958
• 单一同位素质量: 390.10718457
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3(CC3)C)CCc2cc1)NCc1sccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C19H22N2O3S2/c1-19(7-8-19)18(22)21-9-6-14-4-5-17(11-15(14)13-21)26(23,24)20-12-16-3-2-10-25-16/h2-5,10-11,20H,6-9,12-13H2,1H3
• InChIKey: SVVSIKYJHPDRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylcyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(1-methylcyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(1-methylcyclopropyl)carbonyl]-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.098296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9842873
• LogD (pH = 7.4): 2.9835274
• Log P: 2.9842973
• 摩尔折射率: 102.6388 cm^3
• 极化性: 40.19224 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.38
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4