1,5-dimethyl-4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 448866
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H28N4O/c1-15-16(12-18(13-20)21(15)2)14-23-9-4-3-6-17(23)8-11-22-10-5-7-19(22)24/h12,17H,3-11,14H2,1-2H3
• InChIKey: OMOHFSRIAAUTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}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): -1.4243389
• LogD (pH = 7.4): 0.26481825
• Log P: 1.6364962
• 摩尔折射率: 96.8682 cm^3
• 极化性: 36.766243 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5