3-{[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzonitrile

• ChemBase编号: 326486
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(C#N)ccc2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H27N3OS/c1-25-11-3-9-23-19-8-10-22(15-18(19)6-7-20(23)24)14-17-5-2-4-16(12-17)13-21/h2,4-5,12,18-19H,3,6-11,14-15H2,1H3/t18-,19+/m0/s1
• InChIKey: MKKNSRRDUGIEED-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5480222
• LogD (pH = 7.4): 1.2077367
• Log P: 2.3042405
• 摩尔折射率: 104.522 cm^3
• 极化性: 40.43552 Å^3
• 极化表面积: 47.34 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: 2.41
• LOG S: -4.13
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 6