N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide

• ChemBase编号: 325510
• 分子式: C22H29N3O3S2
• 平均质量: 447.61396
• 单一同位素质量: 447.1650338
• SMILES: C1(C(C1C(=O)N1Cc2c(c(CNS(=O)(=O)c3ccsc3)c(nc2)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C22H29N3O3S2/c1-14-18(11-24-30(27,28)16-7-9-29-13-16)17-6-8-25(12-15(17)10-23-14)20(26)19-21(2,3)22(19,4)5/h7,9-10,13,19,24H,6,8,11-12H2,1-5H3
• InChIKey: SUCIOSVNGKAZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• 别名: N-({3-methyl-7-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2143517
• LogD (pH = 7.4): 2.3782706
• Log P: 2.3836737
• 摩尔折射率: 118.8357 cm^3
• 极化性: 46.60578 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4