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

• ChemBase编号: 320724
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(c1nccc(C#N)c1)CC2)c1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C24H28N4/c25-16-19-8-11-26-23(14-19)27-12-9-24(10-13-27)15-21(20-4-2-1-3-5-20)17-28(18-24)22-6-7-22/h1-5,8,11,14,21-22H,6-7,9-10,12-13,15,17-18H2
• InChIKey: AEXOKDPRXOZFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-(2-cyclopropyl-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): 0.7103693
• LogD (pH = 7.4): 1.9304687
• Log P: 4.114956
• 摩尔折射率: 113.6792 cm^3
• 极化性: 43.380432 Å^3
• 极化表面积: 43.16 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: 3.84
• LOG S: -4.45
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3