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

• ChemBase编号: 477149
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1ncccn1)C(=O)OC
• InChI: InChI=1S/C22H27N5O4/c1-3-14-31-27-19(28)15-18(20(29)30-2)22(27)7-12-25(13-8-22)16-17-6-4-11-26(17)21-23-9-5-10-24-21/h3-6,9-11,18H,1,7-8,12-16H2,2H3
• InChIKey: NVGRQACRUMGECU-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-(pyrimidin-2-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-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-{[1-(2-pyrimidinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9951709
• LogD (pH = 7.4): 0.75263715
• Log P: 1.362809
• 摩尔折射率: 124.716 cm^3
• 极化性: 44.164284 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.33
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8