methyl 2-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 519090
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(nc(oc1)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-26-19(25)16-13-27-17(21-16)12-23-9-7-20(8-10-23)11-15(18(24)22-20)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,22,24)
• InChIKey: UQDRCUHODDQAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.382011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046533715
• LogD (pH = 7.4): 1.1129498
• Log P: 0.97661406
• 摩尔折射率: 98.5704 cm^3
• 极化性: 38.212112 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.34
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5