methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 523107
• 分子式: C27H31N5O5
• 平均质量: 505.56554
• 单一同位素质量: 505.23251912
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccn1c1ncccn1)OCc1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O5/c1-35-22-8-3-6-20(16-22)19-37-32-24(33)17-23(25(34)36-2)27(32)9-14-30(15-10-27)18-21-7-4-13-31(21)26-28-11-5-12-29-26/h3-8,11-13,16,23H,9-10,14-15,17-19H2,1-2H3
• InChIKey: MGFMPJCZKVEOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-[(3-methoxybenzyl)oxy]-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: 18.857111
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.15961888
• LogD (pH = 7.4): 1.5881892
• Log P: 2.198361
• 摩尔折射率: 146.6291 cm^3
• 极化性: 52.824654 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.65
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 9