4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 691481
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4/c1-16-20(10-21(14-23)24(16)2)15-25-3-5-26(6-4-25)22-11-17-7-18(12-22)9-19(8-17)13-22/h10,17-19H,3-9,11-13,15H2,1-2H3
• InChIKey: OLZJSMJGDBKAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(1-adamantyl)-1-piperazinyl]methyl}-1,5-dimethyl-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): -0.3242781
• LogD (pH = 7.4): 0.6184993
• Log P: 3.1323874
• 摩尔折射率: 106.6719 cm^3
• 极化性: 41.165714 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.43
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3