(4aR,8aS)-1-(cyclohexylmethyl)-6-(naphthalen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 405661
• 分子式: C26H34N2O
• 平均质量: 390.56096
• 单一同位素质量: 390.26711372
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(cc2)cccc3)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H34N2O/c29-26-13-12-24-19-27(17-21-10-11-22-8-4-5-9-23(22)16-21)15-14-25(24)28(26)18-20-6-2-1-3-7-20/h4-5,8-11,16,20,24-25H,1-3,6-7,12-15,17-19H2/t24-,25+/m1/s1
• InChIKey: UJQAVEYAHPUVQE-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-(naphthalen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-(naphthalen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(2-naphthylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2460359
• LogD (pH = 7.4): 2.7222579
• Log P: 4.543668
• 摩尔折射率: 119.1583 cm^3
• 极化性: 47.92919 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.71
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4