2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 790749
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(C#N)ccc(n1)C)CCC2)C1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C19H24N4O/c1-14-3-4-15(11-20)18(21-14)22-10-2-8-19(12-22)9-7-17(24)23(13-19)16-5-6-16/h3-4,16H,2,5-10,12-13H2,1H3
• InChIKey: QBCSMOVGWIUHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.94674
• LogD (pH = 7.4): 1.9514955
• Log P: 1.9515564
• 摩尔折射率: 93.1756 cm^3
• 极化性: 35.29046 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: 2.02
• LOG S: -3.56
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2