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

• ChemBase编号: 731535
• 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(c1nccc(C#N)c1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c25-16-18-8-11-26-22(14-18)27-12-9-24(10-13-27)15-21(19-4-2-1-3-5-19)23(29)28(17-24)20-6-7-20/h1-5,8,11,14,20-21H,6-7,9-10,12-13,15,17H2
• InChIKey: WSGQQSMQSYXIQV-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-4-carbonitrile
• IUPAC传统名: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3408756
• LogD (pH = 7.4): 3.3410666
• Log P: 3.341069
• 摩尔折射率: 113.4076 cm^3
• 极化性: 43.115185 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: 2.82
• LOG S: -4.69
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3