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

• ChemBase编号: 744329
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1=CCCC1
• InChI: InChI=1S/C24H27N3O2S/c1-17-22(14-26-23(28)16-30-20-9-3-2-4-10-20)21-11-12-27(15-19(21)13-25-17)24(29)18-7-5-6-8-18/h2-4,7,9-10,13H,5-6,8,11-12,14-16H2,1H3,(H,26,28)
• InChIKey: CQZSWKBKEPSXGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3797033
• LogD (pH = 7.4): 2.5478444
• Log P: 2.5505176
• 摩尔折射率: 122.4158 cm^3
• 极化性: 46.64077 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6