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

• ChemBase编号: 739931
• 分子式: C28H42N2O3
• 平均质量: 454.64468
• 单一同位素质量: 454.31954321
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCC2=C(CCCC2(C)C)C)CCC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C28H42N2O3/c1-20-7-6-14-28(2,3)23(20)12-15-29-16-13-24-22(19-29)9-11-27(31)30(24)18-21-8-10-25(32-4)26(17-21)33-5/h8,10,17,22,24H,6-7,9,11-16,18-19H2,1-5H3/t22-,24+/m1/s1
• InChIKey: NGNGKNPMXQNOSU-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)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-dimethoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57016265
• LogD (pH = 7.4): 1.4780176
• Log P: 4.0303116
• 摩尔折射率: 134.4682 cm^3
• 极化性: 52.507343 Å^3
• 极化表面积: 42.01 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: 5.33
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5