2-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile

• ChemBase编号: 679621
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1([C@H]2[C@H](CN(c3nccc(C#N)c3)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(c1)C#N
• InChI: InChI=1S/C18H24N4OS/c1-24-10-2-8-22-16-6-9-21(13-15(16)3-4-18(22)23)17-11-14(12-19)5-7-20-17/h5,7,11,15-16H,2-4,6,8-10,13H2,1H3/t15-,16+/m0/s1
• InChIKey: QZGWITCITRRJQS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-4-carbonitrile
• 别名: 2-[(4aS*,8aR*)-1-[3-(methylthio)propyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8474804
• LogD (pH = 7.4): 1.8476702
• Log P: 1.8476726
• 摩尔折射率: 98.5645 cm^3
• 极化性: 37.313026 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5