4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 861321
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4/c1-2-25-17-18(12-22(25)15-23)16-24-8-5-9-26(11-10-24)21-13-19-6-3-4-7-20(19)14-21/h3-4,6-7,12,17,21H,2,5,8-11,13-14,16H2,1H3
• InChIKey: ZJCULOWZBNNSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-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): -0.13094032
• LogD (pH = 7.4): 1.1132132
• Log P: 3.3709772
• 摩尔折射率: 107.8668 cm^3
• 极化性: 41.10741 Å^3
• 极化表面积: 35.2 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: 3.02
• LOG S: -3.58
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4