ethyl 2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 539536
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(CN2CC3(CN(C(=O)OCC)CCC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: CCOC(=O)N1CCCC2(C1)CCN(C2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-2-27-20(26)24-11-5-8-21(17-24)9-13-23(16-21)15-19-7-4-12-25(19)18-6-3-10-22-14-18/h3-4,6-7,10,12,14H,2,5,8-9,11,13,15-17H2,1H3
• InChIKey: WKWOAVVTDNUGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: ethyl 2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: ethyl 2-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69377714
• LogD (pH = 7.4): 1.1620111
• Log P: 2.3292656
• 摩尔折射率: 115.4987 cm^3
• 极化性: 41.479473 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5