2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 608015
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(N2CC3(C(=O)N(CC4CC4)CCC3)CC2)nc(c(cc1C#N)C)C
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H26N4O/c1-14-10-17(11-21)18(22-15(14)2)24-9-7-20(13-24)6-3-8-23(19(20)25)12-16-4-5-16/h10,16H,3-9,12-13H2,1-2H3
• InChIKey: BYVJUJZHTZGTGN-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]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[7-(cyclopropylmethyl)-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): 2.6805785
• LogD (pH = 7.4): 2.6913102
• Log P: 2.691449
• 摩尔折射率: 98.5524 cm^3
• 极化性: 37.053543 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: 2.64
• LOG S: -4.19
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3