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

• ChemBase编号: 678596
• 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)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H31N3O3/c1-2-3-10-21-16-7-11-19(14-15(16)5-6-18(21)23)17(22)8-12-20-9-4-13-24-20/h15-16H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: ODCKLQVBPJVNRO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(3-isoxazolidin-2-ylpropanoyl)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): -0.10392713
• LogD (pH = 7.4): -0.103762925
• Log P: -0.10376083
• 摩尔折射率: 92.4723 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6