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

• ChemBase编号: 507213
• 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(Cc1c(C#N)cccc1)CC2)C
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-26-18-24(15-22(23(26)28)19-7-3-2-4-8-19)11-13-27(14-12-24)17-21-10-6-5-9-20(21)16-25/h2-10,22H,11-15,17-18H2,1H3
• InChIKey: JSBAHCRSTRQENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• IUPAC传统名: 2-({2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzonitrile
• 别名: 2-[(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): 1.0695084
• LogD (pH = 7.4): 2.7968354
• Log P: 3.3320723
• 摩尔折射率: 112.1539 cm^3
• 极化性: 43.30433 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