1-ethyl-4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 652960
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N12[C@H]([C@H]3CN(Cc4cn(c(c4)C#N)CC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H26N4O/c1-2-22-11-15(7-17(22)8-20)10-21-9-14-6-16(13-21)18-4-3-5-19(24)23(18)12-14/h7,11,14,16,18H,2-6,9-10,12-13H2,1H3/t14?,16?,18-/m0/s1
• InChIKey: CSQGNSHGOOKHQF-PVARCSIZSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(1R,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6439618
• LogD (pH = 7.4): 0.08187855
• Log P: 1.3267326
• 摩尔折射率: 94.2521 cm^3
• 极化性: 36.115826 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3