5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 786845
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(C#N)cc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H24N4O3/c1-26-10-2-8-23-17-7-9-22(13-15(17)4-6-18(23)24)19(25)14-3-5-16(11-20)21-12-14/h3,5,12,15,17H,2,4,6-10,13H2,1H3/t15-,17+/m0/s1
• InChIKey: VHWHEGGJVJDMOR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16623907
• LogD (pH = 7.4): -0.16623814
• Log P: -0.16623814
• 摩尔折射率: 96.3938 cm^3
• 极化性: 36.68567 Å^3
• 极化表面积: 86.53 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -3.02
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 5