2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 463577
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H26N4O/c1-15-6-7-17(12-21)18(22-15)24-11-9-20(14-24)8-3-10-23(19(20)25)13-16-4-2-5-16/h6-7,16H,2-5,8-11,13-14H2,1H3
• InChIKey: DDHCVRFYHFGSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-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): 2.6178308
• LogD (pH = 7.4): 2.6225357
• Log P: 2.622596
• 摩尔折射率: 98.1122 cm^3
• 极化性: 37.130535 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3