3-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]-5-fluorobenzonitrile

• ChemBase编号: 865778
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(C#N)cc(c3)F)CC2)CCC1=O)CC(C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)11-24-18-5-6-23(12-15(18)3-4-19(24)25)20(26)16-7-14(10-22)8-17(21)9-16/h7-9,13,15,18H,3-6,11-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: ARRAMRNJPDSINJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]-5-fluorobenzonitrile
• IUPAC传统名: 3-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-5-fluorobenzonitrile
• 别名: 3-fluoro-5-{[(4aS*,8aR*)-1-isobutyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.039604
• LogD (pH = 7.4): 2.039605
• Log P: 2.039605
• 摩尔折射率: 96.9744 cm^3
• 极化性: 36.53687 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.41
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3