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

• ChemBase编号: 689901
• 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(c3nc(C#N)ccc3)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cccc(n1)C#N
• InChI: InChI=1S/C18H24N4OS/c1-24-11-3-9-22-16-8-10-21(13-14(16)6-7-18(22)23)17-5-2-4-15(12-19)20-17/h2,4-5,14,16H,3,6-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: WLWRWDQXJIGYML-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2332165
• LogD (pH = 7.4): 2.233519
• Log P: 2.233523
• 摩尔折射率: 98.1925 cm^3
• 极化性: 37.319054 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: 1.8
• LOG S: -3.51
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5