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

• ChemBase编号: 775432
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)nc(ccc1C#N)C(C)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)18-7-5-16(13-22)21(23-18)24-11-9-19-17(14-24)6-8-20(27)25(19)10-3-4-12-26/h5,7,15,17,19,26H,3-4,6,8-12,14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ULWAXBVCVSZVRK-PKOBYXMFSA-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-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-6-isopropylnicotinonitrile

理论计算性质

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.94
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.3224 cm^3
• 极化性: 40.324028 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0993493
• LogD (pH = 7.4): 2.1015213
• Log P: 2.101549