2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carbonitrile

• ChemBase编号: 401880
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1nccc(C#N)c1)CC2)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-24-20(26)18(17-5-3-2-4-6-17)14-21(24)8-11-25(12-9-21)19-13-16(15-22)7-10-23-19/h2-7,10,13,18H,8-9,11-12,14H2,1H3
• InChIKey: DMAZWUJRBRBBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-4-carbonitrile
• 别名: 2-(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)isonicotinonitrile

理论计算性质

JChem

• 极化性: 38.31762 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3952403
• LogD (pH = 7.4): 2.395431
• Log P: 2.3954334
• 摩尔折射率: 101.5415 cm^3

Provided by Chembridge

• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.78