1-[3-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 368689
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C23H29N5O4S/c1-16-21(14-25-33(31,32)26(2)3)20-9-11-27(15-18(20)13-24-16)23(30)17-6-4-7-19(12-17)28-10-5-8-22(28)29/h4,6-7,12-13,25H,5,8-11,14-15H2,1-3H3
• InChIKey: FVELNDIQCWSRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)phenyl]pyrrolidin-2-one
• 别名: N,N-dimethyl-N'-({3-methyl-7-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.870175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46018404
• LogD (pH = 7.4): -0.29374772
• Log P: -0.2909714
• 摩尔折射率: 126.2471 cm^3
• 极化性: 48.643604 Å^3
• 极化表面积: 102.92 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.38
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4