1-ethyl-4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 732840
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C20H31N5O/c1-4-24-9-8-20(7-6-19(24)26)16-23(11-10-22(20)3)14-17-12-18(13-21)25(5-2)15-17/h12,15H,4-11,14,16H2,1-3H3
• InChIKey: XHBSXDDXZJLSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0233183
• LogD (pH = 7.4): -0.35009822
• Log P: 1.0710729
• 摩尔折射率: 105.0134 cm^3
• 极化性: 40.21286 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.83
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 4