2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 530070
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H28N4O2/c1-14-11-15(2)22-20(17(14)12-21)23-9-7-18-16(13-23)5-6-19(26)24(18)8-3-4-10-25/h11,16,18,25H,3-10,13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: QAWLKEMIXVSPJF-FUHWJXTLSA-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]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3256942
• LogD (pH = 7.4): 1.3708404
• Log P: 1.3714483
• 摩尔折射率: 102.1622 cm^3
• 极化性: 38.41006 Å^3
• 极化表面积: 80.46 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.49
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5