6-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile

• ChemBase编号: 686249
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C#N)ccc1)CCC2)C1CCCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H26N4O/c21-13-16-5-3-8-18(22-16)23-12-4-10-20(14-23)11-9-19(25)24(15-20)17-6-1-2-7-17/h3,5,8,17H,1-2,4,6-7,9-12,14-15H2
• InChIKey: HSWMTBCUVHJQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-2-carbonitrile
• 别名: 6-(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-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): 3.094869
• LogD (pH = 7.4): 3.09517
• Log P: 3.095174
• 摩尔折射率: 97.4141 cm^3
• 极化性: 37.21095 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: 2.52
• LOG S: -4.08
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2