2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 474414
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2nc(c(cc2C#N)C)C)CC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(C1)CCCN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-15-12-17(13-22)19(23-16(15)2)24-11-9-21(14-24)8-5-10-25(20(21)26)18-6-3-4-7-18/h12,18H,3-11,14H2,1-2H3
• InChIKey: PVTCUMIIDRKHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(7-cyclopentyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2547023
• LogD (pH = 7.4): 3.2654347
• Log P: 3.2655735
• 摩尔折射率: 103.0236 cm^3
• 极化性: 38.89401 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: 3.24
• LOG S: -4.8
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2