5-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 739055
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCC2)C3)O)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C20H26N4O3/c1-22-11-14(10-21)9-17(22)19(26)24-8-6-20(27)5-7-23(12-16(20)13-24)18(25)15-3-2-4-15/h9,11,15-16,27H,2-8,12-13H2,1H3/t16-,20-/m0/s1
• InChIKey: YOYQQVDFLJTDKA-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridine-2-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[(4aS*,8aS*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.38689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05511215
• LogD (pH = 7.4): -0.055111367
• Log P: -0.05511131
• 摩尔折射率: 100.6772 cm^3
• 极化性: 38.09843 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.5
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 2