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

• ChemBase编号: 637554
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(CC2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1)c1ccco1)OCc1cccc(c1)OC
• InChI: InChI=1S/C29H32N2O6/c1-34-24-9-4-7-22(17-24)20-37-31-27(32)18-25(28(33)35-2)29(31)11-13-30(14-12-29)19-21-6-3-8-23(16-21)26-10-5-15-36-26/h3-10,15-17,25H,11-14,18-20H2,1-2H3
• InChIKey: NGCKKESYHIDKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[3-(furan-2-yl)phenyl]methyl}-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[3-(furan-2-yl)phenyl]methyl}-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[3-(2-furyl)benzyl]-1-[(3-methoxybenzyl)oxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857111
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48560417
• LogD (pH = 7.4): 2.2515957
• Log P: 3.2690375
• 摩尔折射率: 137.916 cm^3
• 极化性: 55.079338 Å^3
• 极化表面积: 81.45 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: 7
• 质子供体: 0
• Log P: 3.93
• LOG S: -6.23
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 9