methyl 2-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 331378
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(nc(oc1)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)C(=O)OC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1occ(n1)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-3-25-14-19(18-7-5-4-6-8-18)13-23(17-25)9-11-26(12-10-23)15-21-24-20(16-29-21)22(27)28-2/h4-8,16,19H,3,9-15,17H2,1-2H3
• InChIKey: YARYBQYNCLUYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7609371
• LogD (pH = 7.4): 0.45892784
• Log P: 2.811056
• 摩尔折射率: 113.1422 cm^3
• 极化性: 43.94637 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6