(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(2-ethylpyrimidin-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 842860
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)CC)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C23H34N4O/c1-2-22-24-14-19(15-25-22)16-26-12-11-21-20(17-26)8-9-23(28)27(21)13-10-18-6-4-3-5-7-18/h6,14-15,20-21H,2-5,7-13,16-17H2,1H3/t20-,21+/m0/s1
• InChIKey: XJHZSHYCTFVPSD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(2-ethylpyrimidin-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(2-ethylpyrimidin-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(2-ethylpyrimidin-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2861683
• LogD (pH = 7.4): 2.0534568
• Log P: 2.7124972
• 摩尔折射率: 114.1517 cm^3
• 极化性: 43.758526 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6