N-(pyridin-3-yl)-2-[2-(pyrrolidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 860811
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)C(N3CCCC3)C)CC2)cc1
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-16(24-10-2-3-11-24)21(26)25-12-8-17-13-20(7-6-18(17)15-25)29(27,28)23-19-5-4-9-22-14-19/h4-7,9,13-14,16,23H,2-3,8,10-12,15H2,1H3
• InChIKey: GBYLTAOWFZZRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-2-[2-(pyrrolidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(pyridin-3-yl)-2-[2-(pyrrolidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-pyridin-3-yl-2-(2-pyrrolidin-1-ylpropanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

Provided by Chembridge

• Log P: 2.52
• LOG S: -4.37
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 112.3207 cm^3
• 极化性: 43.985634 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.1299615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1775842
• LogD (pH = 7.4): 0.24799383
• Log P: 0.36835393