methyl 1-(benzyloxy)-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 330047
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)F)OCc1ccccc1
• InChI: InChI=1S/C24H27FN2O4/c1-30-23(29)21-15-22(28)27(31-17-19-5-3-2-4-6-19)24(21)11-13-26(14-12-24)16-18-7-9-20(25)10-8-18/h2-10,21H,11-17H2,1H3
• InChIKey: PMYMFPPYKWNXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-(4-fluorobenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54406166
• LogD (pH = 7.4): 2.2839632
• Log P: 2.8619387
• 摩尔折射率: 114.1421 cm^3
• 极化性: 44.426075 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.87
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7