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

• ChemBase编号: 739328
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C19H24N4O/c1-14-3-6-16(11-20)17(21-14)23-10-8-19(13-23)7-2-9-22(18(19)24)12-15-4-5-15/h3,6,15H,2,4-5,7-10,12-13H2,1H3
• InChIKey: WPELVXUBNLOXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[7-(cyclopropylmethyl)-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): 2.1732621
• LogD (pH = 7.4): 2.177967
• Log P: 2.1780274
• 摩尔折射率: 93.5112 cm^3
• 极化性: 35.290443 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: 2.18
• LOG S: -3.69
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3