(4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(furan-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 400769
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C(=O)c2cocc2)ccc1OC
• InChI: InChI=1S/C23H28N2O5/c1-28-20-5-3-16(13-21(20)29-2)7-11-25-19-8-10-24(14-17(19)4-6-22(25)26)23(27)18-9-12-30-15-18/h3,5,9,12-13,15,17,19H,4,6-8,10-11,14H2,1-2H3/t17-,19+/m1/s1
• InChIKey: AOBQCGSVQVFYAW-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6345406
• LogD (pH = 7.4): 1.6345408
• Log P: 1.6345409
• 摩尔折射率: 112.0996 cm^3
• 极化性: 42.862003 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.37
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 4