(4aR,8aS)-1-[2-(diethylamino)ethyl]-6-{[4-(2-methylphenyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 330195
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(c3c(C)cccc3)cc2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)c1ccccc1C)CC
• InChI: InChI=1S/C28H39N3O/c1-4-29(5-2)18-19-31-27-16-17-30(21-25(27)14-15-28(31)32)20-23-10-12-24(13-11-23)26-9-7-6-8-22(26)3/h6-13,25,27H,4-5,14-21H2,1-3H3/t25-,27+/m1/s1
• InChIKey: VWPQVPDAUZFNDZ-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-{[4-(2-methylphenyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-{[4-(2-methylphenyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-[(2'-methyl-4-biphenylyl)methyl]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): -2.152111
• LogD (pH = 7.4): 0.9411339
• Log P: 4.332815
• 摩尔折射率: 134.6568 cm^3
• 极化性: 53.568897 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 5.56
• LOG S: -2.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5