(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 683850
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nonc3C)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H30N4O3/c1-15-18(23-28-22-15)13-21(27)24-11-10-19-17(14-24)7-8-20(26)25(19)12-9-16-5-3-2-4-6-16/h5,17,19H,2-4,6-14H2,1H3/t17-,19+/m0/s1
• InChIKey: CWYULABIYSWHRC-PKOBYXMFSA-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-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]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): 0.958053
• LogD (pH = 7.4): 0.9580534
• Log P: 0.9580534
• 摩尔折射率: 107.2067 cm^3
• 极化性: 40.37902 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.1
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5