N-{[3-methyl-7-(2-phenylpropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 382736
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C(c3ccccc3)C)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C22H29N3O3S/c1-4-12-29(27,28)24-14-21-17(3)23-13-19-15-25(11-10-20(19)21)22(26)16(2)18-8-6-5-7-9-18/h5-9,13,16,24H,4,10-12,14-15H2,1-3H3
• InChIKey: BEVUXMZXGHIHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-phenylpropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(2-phenylpropanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-{[3-methyl-7-(2-phenylpropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7743086
• LogD (pH = 7.4): 1.9406922
• Log P: 1.9436227
• 摩尔折射率: 114.8271 cm^3
• 极化性: 44.983852 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.54
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4