(4aR,8aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 510308
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)OC)CC2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-24-11-10-22-18-8-9-21(13-15(18)5-7-20(22)23)14-16-4-6-17(25-2)12-19(16)26-3/h4,6,12,15,18H,5,7-11,13-14H2,1-3H3/t15-,18+/m1/s1
• InChIKey: JUWFWKUWXKQIAI-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,4-dimethoxybenzyl)-1-(2-methoxyethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5897932
• LogD (pH = 7.4): 0.18402272
• Log P: 1.0775899
• 摩尔折射率: 100.933 cm^3
• 极化性: 39.43466 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.09
• LOG S: 0.39
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4