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

• ChemBase编号: 412087
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2cn(c(c2)C#N)C)CC3)c(onc1C)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-19(16(2)28-23-15)13-26-14-21(9-20(26)27)4-6-25(7-5-21)12-17-8-18(10-22)24(3)11-17/h8,11H,4-7,9,12-14H2,1-3H3
• InChIKey: AMKBHNGXOIYLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-({2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8910507
• LogD (pH = 7.4): -0.12122112
• Log P: 0.85422474
• 摩尔折射率: 108.2122 cm^3
• 极化性: 40.43662 Å^3
• 极化表面积: 78.3 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.84
• 极化表面积: 78.3 Å^2
• 可自由旋转的化学键: 4