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

• ChemBase编号: 523185
• 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(Cc1cc(C#N)ccc1)CC2)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-25-22(27)21(20-8-3-2-4-9-20)15-23(25)10-12-26(13-11-23)17-19-7-5-6-18(14-19)16-24/h2-9,14,21H,10-13,15,17H2,1H3
• InChIKey: DPLVEVYHFFKHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC传统名: 3-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• 别名: 3-[(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): 0.17989305
• LogD (pH = 7.4): 1.9535981
• Log P: 2.8520012
• 摩尔折射率: 107.499 cm^3
• 极化性: 41.45887 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