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

• ChemBase编号: 722364
• 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(c1nc(C#N)ccc1)CC2)c1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C24H28N4/c25-16-21-7-4-8-23(26-21)27-13-11-24(12-14-27)15-20(19-5-2-1-3-6-19)17-28(18-24)22-9-10-22/h1-8,20,22H,9-15,17-18H2
• InChIKey: SDFHUEYSGBIVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carbonitrile
• 别名: 6-(2-cyclopropyl-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): 1.0954037
• LogD (pH = 7.4): 2.3128448
• Log P: 4.5008063
• 摩尔折射率: 113.3072 cm^3
• 极化性: 43.386665 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: 3.95
• LOG S: -4.55
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3