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

• ChemBase编号: 561450
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ncccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c20-10-3-12-23-17-9-13-22(14-15(17)5-7-19(23)25)18(24)8-6-16-4-1-2-11-21-16/h1-2,4,11,15,17H,3,5-10,12-14,20H2/t15-,17+/m0/s1
• InChIKey: KUSYMTNWANBPIO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(pyridin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(pyridin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(3-pyridin-2-ylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9142222
• LogD (pH = 7.4): -3.144368
• Log P: -0.85954297
• 摩尔折射率: 96.1791 cm^3
• 极化性: 37.69919 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 0.2
• LOG S: -1.89
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6