5-{[(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 457856
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1([C@H]2[C@H](CN(Cc3[nH]c(c(c3)C#N)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H26N6O/c1-14-16(9-21)8-18(24-14)12-25-6-5-19-15(11-25)2-3-20(27)26(19)7-4-17-10-22-13-23-17/h8,10,13,15,19,24H,2-7,11-12H2,1H3,(H,22,23)/t15-,19+/m0/s1
• InChIKey: KPDUVBABYGSVKW-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.094068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.825284
• LogD (pH = 7.4): -0.32541442
• Log P: 0.41993836
• 摩尔折射率: 104.2153 cm^3
• 极化性: 39.578053 Å^3
• 极化表面积: 91.81 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: 2
• Log P: 1.09
• LOG S: -3.07
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5