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

• ChemBase编号: 782392
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3OCCCC3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C19H33N3O3/c1-15(2)13-22-17-7-10-20(14-16(17)5-6-19(22)24)18(23)8-11-21-9-3-4-12-25-21/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CQDFSIVNLSALSY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2-oxazinan-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2-oxazinan-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[3-(1,2-oxazinan-2-yl)propanoyl]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): 0.3333822
• LogD (pH = 7.4): 0.33399814
• Log P: 0.334006
• 摩尔折射率: 96.9875 cm^3
• 极化性: 38.18652 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: 1.26
• LOG S: -2.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5