4-[(4aS,8aS)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile

• ChemBase编号: 587836
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C22H27N3O3/c23-13-16-5-7-18(8-6-16)21(27)25-12-10-22(28)9-11-24(14-19(22)15-25)20(26)17-3-1-2-4-17/h5-8,17,19,28H,1-4,9-12,14-15H2/t19-,22-/m0/s1
• InChIKey: NQCXJZDQWVZDOU-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aS)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile
• IUPAC传统名: 4-[(4aS,8aS)-7-cyclopentanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
• 别名: 4-{[(4aS*,8aS*)-7-(cyclopentylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1658945
• LogD (pH = 7.4): 1.1658959
• Log P: 1.165896
• 摩尔折射率: 105.7452 cm^3
• 极化性: 40.430614 Å^3
• 极化表面积: 84.64 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: 0.84
• LOG S: -2.96
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2