(4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 472129
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nonc3C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H25N5O3/c1-11-13(19-24-18-11)9-16(23)20-7-5-14-12(10-20)3-4-15(22)21(14)8-6-17-2/h12,14,17H,3-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: XDHBPOWCGNBOLN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]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): -4.662386
• LogD (pH = 7.4): -3.6110477
• Log P: -1.4816687
• 摩尔折射率: 88.6581 cm^3
• 极化性: 33.712666 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.25
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5