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

• ChemBase编号: 485207
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3OCCC3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H31N3O4/c1-24-12-3-9-21-16-6-10-19(14-15(16)4-5-18(21)23)17(22)7-11-20-8-2-13-25-20/h15-16H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: REVMQQBTZCJHMP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-isoxazolidin-2-ylpropanoyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4148419
• LogD (pH = 7.4): -1.4146777
• Log P: -1.4146756
• 摩尔折射率: 94.5076 cm^3
• 极化性: 37.067432 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.68
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7