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

• ChemBase编号: 630526
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc(oc1)CN1CCC2(N(CC(C2)c2ccccc2)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-23-13-17(16-6-4-3-5-7-16)12-21(23)8-10-24(11-9-21)14-19-22-18(15-27-19)20(25)26-2/h3-7,15,17H,8-14H2,1-2H3
• InChIKey: JRUSOOYJWDKZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-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): -1.5101578
• LogD (pH = 7.4): -0.5569338
• Log P: 1.9741768
• 摩尔折射率: 103.7387 cm^3
• 极化性: 40.26514 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 2.42
• LOG S: -2.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5