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

• ChemBase编号: 321309
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)C)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)Cc2ccc(cc2)C)cc(c1OC)OC
• InChI: InChI=1S/C26H34N2O4/c1-18-5-7-19(8-6-18)15-27-12-11-22-21(17-27)9-10-25(29)28(22)16-20-13-23(30-2)26(32-4)24(14-20)31-3/h5-8,13-14,21-22H,9-12,15-17H2,1-4H3/t21-,22+/m1/s1
• InChIKey: DHOZHHLMPOHHDN-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-methylphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-methylphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methylbenzyl)-1-(3,4,5-trimethoxybenzyl)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): -0.033070818
• LogD (pH = 7.4): 1.5226207
• Log P: 3.2047887
• 摩尔折射率: 126.0065 cm^3
• 极化性: 48.929348 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.86
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4