2-[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]benzonitrile

• ChemBase编号: 591844
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2c(C#N)cccc2)CC(C2(CC1)CCN(CC2)C1CCCC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCCC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C23H31N3O2/c24-15-18-5-1-4-8-21(18)22(28)26-14-11-23(19(16-26)17-27)9-12-25(13-10-23)20-6-2-3-7-20/h1,4-5,8,19-20,27H,2-3,6-7,9-14,16-17H2
• InChIKey: CILIPLSGLHUYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]benzonitrile
• IUPAC传统名: 2-[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]benzonitrile
• 别名: 2-{[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.412892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1559631
• LogD (pH = 7.4): 0.33442464
• Log P: 2.1324232
• 摩尔折射率: 111.0567 cm^3
• 极化性: 42.574814 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: 0.94
• LOG S: -3.05
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3