4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 490859
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2c(c(ncc2)OC)C#N)CC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-16(12-21)17(6-9-22-18)24-11-8-20(14-24)7-3-10-23(19(20)25)13-15-4-2-5-15/h6,9,15H,2-5,7-8,10-11,13-14H2,1H3
• InChIKey: XSFNVAQJEKVLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3315287
• LogD (pH = 7.4): 2.333529
• Log P: 2.3335547
• 摩尔折射率: 99.9839 cm^3
• 极化性: 37.896343 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.7
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4