4-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase编号: 714936
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC2)Cc1ccc(C#N)cc1)C
• Canonical SMILES: CN1C(=O)C(CC21CCN(CC2)Cc1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-25-22(27)21(20-5-3-2-4-6-20)15-23(25)11-13-26(14-12-23)17-19-9-7-18(16-24)8-10-19/h2-10,21H,11-15,17H2,1H3
• InChIKey: WINZOMSADWIXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 4-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 4-[(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10904223
• LogD (pH = 7.4): 1.8790163
• Log P: 2.8520012
• 摩尔折射率: 107.499 cm^3
• 极化性: 41.458817 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: 2.74
• LOG S: -4.43
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3