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

• ChemBase编号: 561386
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3OCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCO1
• InChI: InChI=1S/C17H30N4O3/c1-18-7-11-21-15-5-9-19(13-14(15)3-4-17(21)23)16(22)6-10-20-8-2-12-24-20/h14-15,18H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: BDOZCVLOSKCORD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.972946
• LogD (pH = 7.4): -3.9214444
• Log P: -1.7920632
• 摩尔折射率: 91.3231 cm^3
• 极化性: 36.04251 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6