2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carbonitrile

• ChemBase编号: 849806
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1c(C#N)cccn1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)CC(c1ccccc1)C(=O)N(C2)C1CC1
• InChI: InChI=1S/C24H26N4O/c25-16-19-7-4-12-26-22(19)27-13-10-24(11-14-27)15-21(18-5-2-1-3-6-18)23(29)28(17-24)20-8-9-20/h1-7,12,20-21H,8-11,13-15,17H2
• InChIKey: XZLFZKOSFNTSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3401392
• LogD (pH = 7.4): 3.3410573
• Log P: 3.341069
• 摩尔折射率: 113.4076 cm^3
• 极化性: 43.117207 Å^3
• 极化表面积: 60.23 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: 3.1
• LOG S: -4.93
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3