methyl 2-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 847837
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(nc(oc1)CN1CCC2(OC(=O)N(C2)C)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H21N3O5/c1-17-10-15(23-14(17)20)4-3-6-18(7-5-15)8-12-16-11(9-22-12)13(19)21-2/h9H,3-8,10H2,1-2H3
• InChIKey: OWGGZMFQFZYQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-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): -1.0647569
• LogD (pH = 7.4): 0.31097335
• Log P: 0.26162574
• 摩尔折射率: 80.2015 cm^3
• 极化性: 31.257584 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.86
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4