(4aS,8aR)-6-(pyrimidin-2-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 720067
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1([C@H]2[C@H](CN(c3ncccn3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ncccn1
• InChI: InChI=1S/C18H22N4OS/c23-17-5-4-14-13-21(18-19-8-2-9-20-18)10-7-16(14)22(17)11-6-15-3-1-12-24-15/h1-3,8-9,12,14,16H,4-7,10-11,13H2/t14-,16+/m0/s1
• InChIKey: JOZAVTXTNMRGTK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(pyrimidin-2-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(pyrimidin-2-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-pyrimidin-2-yl-1-[2-(2-thienyl)ethyl]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): 2.2856135
• LogD (pH = 7.4): 2.2878182
• Log P: 2.2878463
• 摩尔折射率: 95.8272 cm^3
• 极化性: 36.102676 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4