6-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile

• ChemBase编号: 318811
• 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(c1nc(C#N)ccc1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c25-16-19-7-4-8-22(26-19)27-13-11-24(12-14-27)15-21(18-5-2-1-3-6-18)23(29)28(17-24)20-9-10-20/h1-8,20-21H,9-15,17H2
• InChIKey: XYKVTJBFWZDKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• 别名: 6-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.726611
• LogD (pH = 7.4): 3.7269156
• Log P: 3.7269194
• 摩尔折射率: 113.0356 cm^3
• 极化性: 43.121307 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: 2.93
• LOG S: -4.79
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3