4-({2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile

• ChemBase编号: 453871
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1ccc(C#N)cc1)CC2)C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-26-18-24(15-22(23(26)28)21-5-3-2-4-6-21)11-13-27(14-12-24)17-20-9-7-19(16-25)8-10-20/h2-10,22H,11-15,17-18H2,1H3
• InChIKey: HRPZMPWUGSVEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4022648
• LogD (pH = 7.4): 2.1404436
• Log P: 3.3320723
• 摩尔折射率: 112.1539 cm^3
• 极化性: 43.303944 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: -4.76
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3