(4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 846755
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1([C@@H]2[C@@H](CN(C3Cc4c(C3)cccc4)CC2)CCC1=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H32N2O2/c1-30-25-9-5-4-6-19(25)12-15-28-24-13-14-27(18-22(24)10-11-26(28)29)23-16-20-7-2-3-8-21(20)17-23/h2-9,22-24H,10-18H2,1H3/t22-,24+/m1/s1
• InChIKey: OJESSZXODPNXQQ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-(2-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): 0.26993513
• LogD (pH = 7.4): 1.4532954
• Log P: 3.6836877
• 摩尔折射率: 120.5287 cm^3
• 极化性: 46.787468 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4