4-{[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase编号: 554051
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C)CCC2(C(CN(Cc3ccc(C#N)cc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C20H27N3O2/c1-16(25)23-10-7-20(8-11-23)6-9-22(14-19(20)15-24)13-18-4-2-17(12-21)3-5-18/h2-5,19,24H,6-11,13-15H2,1H3
• InChIKey: SGLLHKAHFPWYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• 别名: 4-{[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4921212
• LogD (pH = 7.4): -0.84966105
• Log P: 0.6480201
• 摩尔折射率: 98.5856 cm^3
• 极化性: 37.991035 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3