methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 489994
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1n(ccc1)c1cnccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1cccnc1)C(=O)OC
• InChI: InChI=1S/C23H28N4O4/c1-3-14-31-27-21(28)15-20(22(29)30-2)23(27)8-12-25(13-9-23)17-19-7-5-11-26(19)18-6-4-10-24-16-18/h3-7,10-11,16,20H,1,8-9,12-15,17H2,2H3
• InChIKey: HPELQYHRKONZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2464927
• LogD (pH = 7.4): 0.6385162
• Log P: 1.3898609
• 摩尔折射率: 125.9488 cm^3
• 极化性: 45.690556 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.46
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8