2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile

• ChemBase编号: 863323
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(C#N)cccc1)CCC2)C1CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H29N3O/c23-14-18-6-1-2-7-19(18)15-24-13-5-11-22(16-24)12-10-21(26)25(17-22)20-8-3-4-9-20/h1-2,6-7,20H,3-5,8-13,15-17H2
• InChIKey: MVTBWIJUNIFORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• IUPAC传统名: 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzonitrile
• 别名: 2-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0288469
• LogD (pH = 7.4): 2.7204053
• Log P: 3.1658914
• 摩尔折射率: 103.7436 cm^3
• 极化性: 40.333576 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.6
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3