6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 699035
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCNC3)O)nc(c(c(c1)C)C#N)C
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H22N4O/c1-11-7-15(19-12(2)14(11)8-17)20-6-4-16(21)3-5-18-9-13(16)10-20/h7,13,18,21H,3-6,9-10H2,1-2H3/t13-,16-/m0/s1
• InChIKey: SWSPAKQAVVDKSE-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.389672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5061114
• LogD (pH = 7.4): -1.4172701
• Log P: 0.7186483
• 摩尔折射率: 82.9242 cm^3
• 极化性: 31.35188 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.85
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 1