2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

• ChemBase编号: 441597
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N1CCC2(N(CC(C2)c2ccccc2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-25-17-20(18-7-3-2-4-8-18)15-23(25)11-13-26(14-12-23)22(27)21-10-6-5-9-19(21)16-24/h2-10,20H,11-15,17H2,1H3
• InChIKey: QQCDKRIVRZQZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44013697
• LogD (pH = 7.4): 0.70431787
• Log P: 2.9824836
• 摩尔折射率: 108.0997 cm^3
• 极化性: 41.164436 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.83
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2