N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 841481
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C3CC=CCC3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)C1CCC=CC1
• InChI: InChI=1S/C24H29N3O3S/c1-18-23(15-26-31(29,30)17-19-8-4-2-5-9-19)22-12-13-27(16-21(22)14-25-18)24(28)20-10-6-3-7-11-20/h2-6,8-9,14,20,26H,7,10-13,15-17H2,1H3
• InChIKey: DGHPEASUZIMOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[7-(3-cyclohexen-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9936911
• LogD (pH = 7.4): 2.1595511
• Log P: 2.16302
• 摩尔折射率: 123.1895 cm^3
• 极化性: 47.694065 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.95
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5