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

• ChemBase编号: 323993
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C(Oc1ccccc1)C)C2)c1c(c(OC)ccc1)OC)CC1CC1
• Canonical SMILES: COc1c(OC)cccc1c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C29H32N2O5/c1-19(36-22-8-5-4-6-9-22)28(32)30-15-14-25-21(18-30)16-24(29(33)31(25)17-20-12-13-20)23-10-7-11-26(34-2)27(23)35-3/h4-11,16,19-20H,12-15,17-18H2,1-3H3
• InChIKey: OTTWCLNMSWTWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.243813
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0914588
• LogD (pH = 7.4): 3.0914588
• Log P: 3.0914588
• 摩尔折射率: 138.7401 cm^3
• 极化性: 53.0769 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6