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

• ChemBase编号: 773066
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3OCCC3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C17H29N3O3/c1-2-8-20-15-6-10-18(13-14(15)4-5-17(20)22)16(21)7-11-19-9-3-12-23-19/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: HORUWTQGPSXQLX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-isoxazolidin-2-ylpropanoyl)-1-propyloctahydro-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): -0.54849577
• LogD (pH = 7.4): -0.5483316
• Log P: -0.5483295
• 摩尔折射率: 87.8713 cm^3
• 极化性: 34.51325 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: 0.35
• LOG S: -3.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5