N-(pyridin-3-yl)-2-[2-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 546413
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)C(n3cccc3)C)CCc2cc1
• Canonical SMILES: O=C(C(n1cccc1)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C21H22N4O3S/c1-16(24-10-2-3-11-24)21(26)25-12-8-17-6-7-20(13-18(17)15-25)29(27,28)23-19-5-4-9-22-14-19/h2-7,9-11,13-14,16,23H,8,12,15H2,1H3
• InChIKey: ZCWWDEDLCADOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-2-[2-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(pyridin-3-yl)-2-[2-(pyrrol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-pyridin-3-yl-2-[2-(1H-pyrrol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.1613994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9874055
• LogD (pH = 7.4): 1.6398298
• Log P: 1.9983176
• 摩尔折射率: 110.5051 cm^3
• 极化性: 43.123074 Å^3
• 极化表面积: 84.3 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: 2.74
• LOG S: -4.53
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4