(4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 456746
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3c(=O)cccc3)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)8-14-24-18-9-12-23(15-17(18)6-7-21(24)27)20(26)10-13-22-11-4-3-5-19(22)25/h3-5,11,16-18H,6-10,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: RFBDIBFVOWCZDE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methylbutyl)-6-[3-(2-oxopyridin-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[3-(2-oxopyridin-1(2H)-yl)propanoyl]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): 0.7321263
• LogD (pH = 7.4): 0.73212695
• Log P: 0.73212695
• 摩尔折射率: 106.1262 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6