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

• ChemBase编号: 479071
• 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(c3ncccn3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C20H28N4O/c25-19-8-7-17-15-23(20-21-11-4-12-22-20)13-10-18(17)24(19)14-9-16-5-2-1-3-6-16/h4-5,11-12,17-18H,1-3,6-10,13-15H2/t17-,18+/m0/s1
• InChIKey: XUYHSWSGGDOAJD-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-(pyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(pyrimidin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-pyrimidin-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): 2.4349165
• LogD (pH = 7.4): 2.4371212
• Log P: 2.4371493
• 摩尔折射率: 100.7323 cm^3
• 极化性: 37.92333 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: 4.09
• LOG S: -5.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4