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

• ChemBase编号: 391342
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C29H30N4O4/c1-19-25(16-31-28(34)21-6-9-26-27(14-21)37-18-36-26)24-10-13-33(17-22(24)15-30-19)29(35)20-4-7-23(8-5-20)32-11-2-3-12-32/h4-9,14-15H,2-3,10-13,16-18H2,1H3,(H,31,34)
• InChIKey: PCPPUCLZCMFBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[4-(pyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[4-(pyrrolidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[4-(1-pyrrolidinyl)benzoyl]-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: 14.52445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7088344
• LogD (pH = 7.4): 2.8824189
• Log P: 2.8851619
• 摩尔折射率: 141.6108 cm^3
• 极化性: 52.9245 Å^3
• 极化表面积: 84.0 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: 3.61
• LOG S: -6.67
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5