2-(2,2-dimethylcyclopropanecarbonyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 664720
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3C(C3)(C)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(C1CC1(C)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H26N2O4S/c1-14-4-6-17(27-14)12-22-28(25,26)18-7-5-15-8-9-23(13-16(15)10-18)20(24)19-11-21(19,2)3/h4-7,10,19,22H,8-9,11-13H2,1-3H3
• InChIKey: WPCCWQOQPLONTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylcyclopropanecarbonyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylcyclopropanecarbonyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(2,2-dimethylcyclopropyl)carbonyl]-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.09438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3622658
• LogD (pH = 7.4): 2.3614988
• Log P: 2.3622758
• 摩尔折射率: 107.8122 cm^3
• 极化性: 42.006233 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.84
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4