3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile

• ChemBase编号: 688834
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(C#N)ccc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H27N5O/c23-12-18-3-1-4-19(11-18)14-26-9-2-7-22(15-26)8-5-21(28)27(16-22)10-6-20-13-24-17-25-20/h1,3-4,11,13,17H,2,5-10,14-16H2,(H,24,25)
• InChIKey: MJWISTGUUGPSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• IUPAC传统名: 3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• 别名: 3-({8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.101827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8494676
• LogD (pH = 7.4): 0.65199184
• Log P: 1.7356772
• 摩尔折射率: 109.075 cm^3
• 极化性: 41.938484 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.35
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5