N-{[7-(2-acetamido-3-methylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 362814
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: N1(C(=O)C(NC(=O)C)C(C)C)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)C(C)C
• InChI: InChI=1S/C25H30N4O5/c1-14(2)23(28-16(4)30)25(32)29-8-7-19-18(12-29)10-26-15(3)20(19)11-27-24(31)17-5-6-21-22(9-17)34-13-33-21/h5-6,9-10,14,23H,7-8,11-13H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: YCMOMSNODNJXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-acetamido-3-methylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(2-acetamido-3-methylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(N-acetylvalyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.637607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6973047
• LogD (pH = 7.4): 0.8654468
• Log P: 0.86812234
• 摩尔折射率: 125.2637 cm^3
• 极化性: 48.06921 Å^3
• 极化表面积: 109.86 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: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.74
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 5