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

• ChemBase编号: 462269
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1([C@H]2[C@H](CN(c3nc(C#N)ccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cccc(n1)C#N
• InChI: InChI=1S/C18H24N4O2/c19-12-15-4-3-5-17(20-15)21-10-8-16-14(13-21)6-7-18(24)22(16)9-1-2-11-23/h3-5,14,16,23H,1-2,6-11,13H2/t14-,16+/m0/s1
• InChIKey: IGMSQZKPGKUYLW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
• 别名: 6-[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyridine-2-carbonitrile

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): 1.1122007
• LogD (pH = 7.4): 1.1125032
• Log P: 1.112507
• 摩尔折射率: 92.1575 cm^3
• 极化性: 34.890285 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: 0.57
• LOG S: -2.35
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5