1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(1H-imidazol-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 589236
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ncc[nH]1)c1c(c(OC)ccc1)OC)CC1CC1
• Canonical SMILES: COc1c(OC)cccc1c1cc2CN(CCc2n(c1=O)CC1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C24H28N4O3/c1-30-21-5-3-4-18(23(21)31-2)19-12-17-14-27(15-22-25-9-10-26-22)11-8-20(17)28(24(19)29)13-16-6-7-16/h3-5,9-10,12,16H,6-8,11,13-15H2,1-2H3,(H,25,26)
• InChIKey: FXCAIHHBOWSZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(1H-imidazol-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(1H-imidazol-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-6-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.6181965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.716288
• LogD (pH = 7.4): 1.4243084
• Log P: 1.4580662
• 摩尔折射率: 120.9073 cm^3
• 极化性: 45.846474 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.68
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5