(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(oxan-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 776995
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1([C@H]2[C@H](CN(CC2)C2CCOCC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C21H34N2O2/c24-21-7-6-18-16-22(19-10-14-25-15-11-19)12-9-20(18)23(21)13-8-17-4-2-1-3-5-17/h4,18-20H,1-3,5-16H2/t18-,20+/m0/s1
• InChIKey: UGTSEHCAUKBXRX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(oxan-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(oxan-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(tetrahydro-2H-pyran-4-yl)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): -1.6876371
• LogD (pH = 7.4): -0.63202184
• Log P: 1.7519395
• 摩尔折射率: 102.099 cm^3
• 极化性: 39.677654 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.19
• LOG S: -6.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4