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

• ChemBase编号: 794220
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(OC)cccc3)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H34N2O2/c1-34-29-15-9-8-14-26(29)21-31-19-18-28-25(20-31)16-17-30(33)32(28)22-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,25,27-28H,16-22H2,1H3/t25-,28+/m1/s1
• InChIKey: DPPJJEKXBFBWGL-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,2-diphenylethyl)-6-[(2-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2,2-diphenylethyl)-6-[(2-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2,2-diphenylethyl)-6-(2-methoxybenzyl)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): 1.8668343
• LogD (pH = 7.4): 3.605692
• Log P: 4.794148
• 摩尔折射率: 137.3605 cm^3
• 极化性: 53.611546 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.05
• LOG S: -3.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6