5-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 606354
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)10-11-25-15-20(5-4-18(25)26)6-8-24(9-7-20)19(27)17-12-16(13-21)14-23(17)3/h12,14H,4-11,15H2,1-3H3
• InChIKey: CWCDPAJHHDBZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-({2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6005933
• LogD (pH = 7.4): -0.84527963
• Log P: 0.2540836
• 摩尔折射率: 105.3656 cm^3
• 极化性: 39.700527 Å^3
• 极化表面积: 72.58 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: -0.97
• LOG S: -2.65
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4