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

• ChemBase编号: 712647
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C19H26N4O2/c1-14-4-5-15(12-20)19(21-14)22-10-8-17-16(13-22)6-7-18(25)23(17)9-2-3-11-24/h4-5,16-17,24H,2-3,6-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: CQDVKMTTXXAZFR-DLBZAZTESA-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]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-6-methylnicotinonitrile

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): 0.8531871
• LogD (pH = 7.4): 0.8579656
• Log P: 0.85802686
• 摩尔折射率: 97.121 cm^3
• 极化性: 36.648373 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: 1.21
• LOG S: -3.0
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5