2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase编号: 336159
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H25N3O3/c21-13-15-5-1-2-6-17(15)20(26)22-11-9-18-16(14-22)7-8-19(25)23(18)10-3-4-12-24/h1-2,5-6,16,18,24H,3-4,7-12,14H2/t16-,18+/m0/s1
• InChIKey: OKGBSYVGFCAXHQ-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-naphthyridine-6-carbonyl]benzonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]benzonitrile
• 别名: 2-{[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5398196
• LogD (pH = 7.4): 0.53982013
• Log P: 0.53982013
• 摩尔折射率: 98.8161 cm^3
• 极化性: 37.481133 Å^3
• 极化表面积: 84.64 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: -0.37
• LOG S: -3.05
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 5