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

• ChemBase编号: 730802
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)C)CCC1=O)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CC1CCCCC1
• InChI: InChI=1S/C24H36N2O2/c1-18-14-20(8-10-23(18)28-2)15-25-13-12-22-21(17-25)9-11-24(27)26(22)16-19-6-4-3-5-7-19/h8,10,14,19,21-22H,3-7,9,11-13,15-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: GMFHTHSMLMHCLI-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(4-methoxy-3-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): 0.80736154
• LogD (pH = 7.4): 2.4739757
• Log P: 3.9099412
• 摩尔折射率: 114.2125 cm^3
• 极化性: 44.62932 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4