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

• ChemBase编号: 328984
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)C)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H32N2O2/c1-19-3-5-21(6-4-19)17-26-15-14-24-22(18-26)9-12-25(28)27(24)16-13-20-7-10-23(29-2)11-8-20/h3-8,10-11,22,24H,9,12-18H2,1-2H3/t22-,24+/m1/s1
• InChIKey: VNSUBYWWBABCRF-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[(4-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[(4-methylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzyl)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): 0.5758527
• LogD (pH = 7.4): 2.136989
• Log P: 3.8087924
• 摩尔折射率: 117.8351 cm^3
• 极化性: 45.755527 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: 4.4
• LOG S: -3.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5