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

• ChemBase编号: 822360
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(c1nc(c(c(c1)C)C#N)C)C2)O
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C22H30N4O2/c1-15-11-20(24-16(2)19(15)12-23)25-9-7-22(28)8-10-26(14-18(22)13-25)21(27)17-5-3-4-6-17/h11,17-18,28H,3-10,13-14H2,1-2H3/t18-,22-/m1/s1
• InChIKey: FAEOAEZQIZXHKO-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9543217
• LogD (pH = 7.4): 1.9969519
• Log P: 1.9975241
• 摩尔折射率: 109.0913 cm^3
• 极化性: 41.362206 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.61
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 2