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

• ChemBase编号: 470346
• 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)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C19H33N3O3/c1-2-3-11-22-17-8-12-20(15-16(17)6-7-19(22)24)18(23)9-13-21-10-4-5-14-25-21/h16-17H,2-15H2,1H3/t16-,17+/m0/s1
• InChIKey: LIUCUYCYUUFGIA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[3-(1,2-oxazinan-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[3-(1,2-oxazinan-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-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): 0.41297832
• LogD (pH = 7.4): 0.41359398
• Log P: 0.41360185
• 摩尔折射率: 97.1169 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6