2-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 399180
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(nc(c(cc1C#N)C)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-17-14-19(15-23)21(24-18(17)2)26-12-8-22(9-13-26)7-6-20(28)27(16-22)11-5-10-25(3)4/h14H,5-13,16H2,1-4H3
• InChIKey: ACQLPIIAELMPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4127382
• LogD (pH = 7.4): 0.029687306
• Log P: 1.9221101
• 摩尔折射率: 114.0441 cm^3
• 极化性: 42.99056 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.31
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5