(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 729322
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3OCCC3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C18H31N3O3/c1-14(2)12-21-16-6-9-19(13-15(16)4-5-18(21)23)17(22)7-10-20-8-3-11-24-20/h14-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ORZVDCADULUILL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[3-(2-isoxazolidinyl)propanoyl]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): -0.18352325
• LogD (pH = 7.4): -0.18335877
• Log P: -0.18335667
• 摩尔折射率: 92.3429 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5