4-({3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 524366
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cn(c(c1)C#N)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C20H30N4O2/c1-3-4-5-6-9-24-16-20(26-19(24)25)7-10-23(11-8-20)15-17-12-18(13-21)22(2)14-17/h12,14H,3-11,15-16H2,1-2H3
• InChIKey: BRKUKQBTYGAMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40516928
• LogD (pH = 7.4): 2.1642485
• Log P: 2.8325717
• 摩尔折射率: 102.1974 cm^3
• 极化性: 39.381542 Å^3
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.8
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 7