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

• ChemBase编号: 752583
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1([C@H]2[C@H](CN(c3nccnc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)c1cnccn1
• InChI: InChI=1S/C20H28N4O/c25-20-7-6-17-15-23(19-14-21-10-11-22-19)12-9-18(17)24(20)13-8-16-4-2-1-3-5-16/h4,10-11,14,17-18H,1-3,5-9,12-13,15H2/t17-,18+/m0/s1
• InChIKey: GRNDUJIDYRFSHR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(pyrazin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-pyrazin-2-yloctahydro-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): 1.8408734
• LogD (pH = 7.4): 1.840985
• Log P: 1.8409864
• 摩尔折射率: 100.1217 cm^3
• 极化性: 37.920048 Å^3
• 极化表面积: 49.33 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: 3.22
• LOG S: -4.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4