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

• ChemBase编号: 745795
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C#N)cccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccc1C#N
• InChI: InChI=1S/C20H27N3O2/c21-13-16-5-1-2-6-17(16)14-22-11-9-19-18(15-22)7-8-20(25)23(19)10-3-4-12-24/h1-2,5-6,18-19,24H,3-4,7-12,14-15H2/t18-,19+/m0/s1
• InChIKey: QGIURFYCZSXYFY-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0680282
• LogD (pH = 7.4): 0.65648824
• Log P: 1.1832244
• 摩尔折射率: 98.487 cm^3
• 极化性: 37.991413 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 6