6-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carbonitrile

• ChemBase编号: 730329
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H24N4O/c20-13-15-5-3-8-17(21-15)22-12-10-19(14-22)9-4-11-23(18(19)24)16-6-1-2-7-16/h3,5,8,16H,1-2,4,6-7,9-12,14H2
• InChIKey: DJFHOFGAGBEPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carbonitrile
• 别名: 6-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0063293
• LogD (pH = 7.4): 3.0066283
• Log P: 3.006632
• 摩尔折射率: 93.0189 cm^3
• 极化性: 35.37061 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2