1-cyclobutanecarbonyl-4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 393288
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(CN2CCN(C(=O)C3CCC3)CCC2)ccc1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1cccc1CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O/c1-17-8-9-22-20(15-17)25-12-3-7-19(25)16-23-10-4-11-24(14-13-23)21(26)18-5-2-6-18/h3,7-9,12,15,18H,2,4-6,10-11,13-14,16H2,1H3
• InChIKey: GGIDAIIEMFHDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.039401
• LogD (pH = 7.4): 2.6923115
• Log P: 3.0447073
• 摩尔折射率: 114.6153 cm^3
• 极化性: 40.03695 Å^3
• 极化表面积: 41.37 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: 2.25
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4