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

• ChemBase编号: 618455
• 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)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H31N3O4/c22-12-2-1-9-21-16-6-10-19(14-15(16)4-5-18(21)24)17(23)7-11-20-8-3-13-25-20/h15-16,22H,1-14H2/t15-,16+/m0/s1
• InChIKey: MQMJYWUWJLQSRV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5406058
• LogD (pH = 7.4): -1.5404415
• Log P: -1.5404395
• 摩尔折射率: 94.401 cm^3
• 极化性: 36.997166 Å^3
• 极化表面积: 73.32 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: 1
• Log P: -0.82
• LOG S: -2.39
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7