methyl 1-(benzyloxy)-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 834434
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)OCc1ccccc1
• InChI: InChI=1S/C28H30N4O5/c1-35-26(34)24-18-25(33)32(36-20-22-6-3-2-4-7-22)28(24)12-16-31(17-13-28)19-21-8-10-23(11-9-21)37-27-29-14-5-15-30-27/h2-11,14-15,24H,12-13,16-20H2,1H3
• InChIKey: WRJRKKWWPHWUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-2-oxo-8-[4-(2-pyrimidinyloxy)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47215715
• LogD (pH = 7.4): 2.2399812
• Log P: 2.9747996
• 摩尔折射率: 136.7768 cm^3
• 极化性: 53.306385 Å^3
• 极化表面积: 94.09 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: 2.66
• LOG S: -5.13
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9