2-{[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase编号: 367525
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO)Cc1c(C#N)cccc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)Cc1ccccc1C#N
• InChI: InChI=1S/C22H29N5O/c23-13-18-3-1-2-4-19(18)14-27-12-7-22(20(15-27)17-28)5-10-26(11-6-22)16-21-24-8-9-25-21/h1-4,8-9,20,28H,5-7,10-12,14-17H2,(H,24,25)
• InChIKey: DMQVKHHXRYVOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• 别名: 2-{[1-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}benzonitrile

理论计算性质

Provided by Chembridge

• LOG S: -1.69
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.54

JChem

• 摩尔折射率: 111.2088 cm^3
• 极化性: 42.878773 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.617813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5405715
• LogD (pH = 7.4): -0.114178106
• Log P: 1.1002953