2-(ethanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(3-phenylpropyl)-1H-imidazole

• ChemBase编号: 845268
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(n(c(cn1)CN1CC2N(CC1)CCC2)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C22H32N4O2S/c1-2-29(27,28)22-23-16-21(18-24-14-15-25-12-7-11-20(25)17-24)26(22)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3
• InChIKey: UMTYKXHPMFYJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(3-phenylpropyl)-1H-imidazole
• IUPAC传统名: 2-(ethanesulfonyl)-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(3-phenylpropyl)imidazole
• 别名: 2-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25207475
• LogD (pH = 7.4): 2.0188563
• Log P: 2.7437925
• 摩尔折射率: 117.7021 cm^3
• 极化性: 46.26783 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7