(4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 792017
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)CC)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(cn1)CC
• InChI: InChI=1S/C18H28N4OS/c1-3-14-11-19-18(20-12-14)21-9-7-16-15(13-21)5-6-17(23)22(16)8-4-10-24-2/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WBSVDGMGKPEAQN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-ethylpyrimidin-2-yl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-ethylpyrimidin-2-yl)-1-[3-(methylthio)propyl]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): 2.3267314
• LogD (pH = 7.4): 2.3280404
• Log P: 2.328057
• 摩尔折射率: 100.9388 cm^3
• 极化性: 38.195457 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6