(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 574039
• 分子式: C27H40N2O2
• 平均质量: 424.6187
• 单一同位素质量: 424.30897853
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCC2=C(CCCC2(C)C)C)CCC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C27H40N2O2/c1-20-6-5-15-27(2,3)24(20)13-16-28-17-14-25-22(19-28)9-12-26(30)29(25)18-21-7-10-23(31-4)11-8-21/h7-8,10-11,22,25H,5-6,9,12-19H2,1-4H3/t22-,25+/m1/s1
• InChIKey: CRGLUKXLFIFYGA-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(4-methoxybenzyl)-6-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)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): 0.72713697
• LogD (pH = 7.4): 1.6288295
• Log P: 4.187983
• 摩尔折射率: 128.005 cm^3
• 极化性: 50.00229 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.59
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5