(4aR,8aS)-6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[2-(3-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 622770
• 分子式: C28H31ClN2O3
• 平均质量: 479.01034
• 单一同位素质量: 478.20232054
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(c4c(Cl)cccc4)cc3)CC2)CCC1=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C28H31ClN2O3/c1-33-22-6-4-5-20(17-22)13-16-31-26-14-15-30(18-21(26)9-12-28(31)32)19-23-10-11-27(34-23)24-7-2-3-8-25(24)29/h2-8,10-11,17,21,26H,9,12-16,18-19H2,1H3/t21-,26+/m1/s1
• InChIKey: DMJXLXJYYGILAN-RLWLMLJZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[2-(3-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-[2-(3-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-[2-(3-methoxyphenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4340098
• LogD (pH = 7.4): 3.106235
• Log P: 4.526889
• 摩尔折射率: 135.0033 cm^3
• 极化性: 53.66921 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 5.65
• LOG S: -3.29
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6