(4aR,8aS)-1-[(3,4,5-trimethoxyphenyl)methyl]-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 612339
• 分子式: C29H44N2O4
• 平均质量: 484.67066
• 单一同位素质量: 484.3301079
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCC2=C(CCCC2(C)C)C)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)CCC2=C(C)CCCC2(C)C)cc(c1OC)OC
• InChI: InChI=1S/C29H44N2O4/c1-20-8-7-13-29(2,3)23(20)11-14-30-15-12-24-22(19-30)9-10-27(32)31(24)18-21-16-25(33-4)28(35-6)26(17-21)34-5/h16-17,22,24H,7-15,18-19H2,1-6H3/t22-,24+/m1/s1
• InChIKey: XNCTUDKTWYTEOH-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)methyl]-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3,4,5-trimethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41318825
• LogD (pH = 7.4): 1.3271089
• Log P: 3.8726404
• 摩尔折射率: 140.9314 cm^3
• 极化性: 55.020184 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.94
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5