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

• ChemBase编号: 761682
• 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)CCN(c1nccc(C#N)c1)CC2)C1CCCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H26N4O/c21-14-16-6-10-22-18(13-16)23-11-8-20(9-12-23)7-5-19(25)24(15-20)17-3-1-2-4-17/h6,10,13,17H,1-5,7-9,11-12,15H2
• InChIKey: MORJJBNUYFIXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-(2-cyclopentyl-3-oxo-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): 2.5532222
• LogD (pH = 7.4): 2.5534136
• Log P: 2.5534163
• 摩尔折射率: 97.9401 cm^3
• 极化性: 37.204918 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: 2.33
• LOG S: -3.92
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2