4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 619341
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cn(c(c1)C#N)CC)CCC2)C1CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H28N4O/c1-2-23-13-16(10-18(23)11-21)12-22-9-3-7-20(14-22)8-6-19(25)24(15-20)17-4-5-17/h10,13,17H,2-9,12,14-15H2,1H3
• InChIKey: QVEZOCJLNGYTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1-ethyl-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): -0.8306059
• LogD (pH = 7.4): 0.94261336
• Log P: 1.8571234
• 摩尔折射率: 98.8232 cm^3
• 极化性: 37.957077 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.25
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 4