4-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 426964
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cn(c(c2)C#N)CC)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H28N4O/c1-2-23-14-17(10-18(23)11-21)12-22-9-7-20(15-22)6-3-8-24(19(20)25)13-16-4-5-16/h10,14,16H,2-9,12-13,15H2,1H3
• InChIKey: DOFFPJQQSBDDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1-ethyl-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): -1.1420503
• LogD (pH = 7.4): 0.42690915
• Log P: 2.0835943
• 摩尔折射率: 99.1588 cm^3
• 极化性: 37.957077 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.53
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5