methyl 2-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 428078
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c1(nc(oc1)CN1CC2(CN(C(=O)CC2)CCO)CCC1)C(=O)OC
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2occ(n2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C17H25N3O5/c1-24-16(23)13-10-25-14(18-13)9-19-6-2-4-17(11-19)5-3-15(22)20(12-17)7-8-21/h10,21H,2-9,11-12H2,1H3
• InChIKey: RNXWTNFNRXHKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.655019
• LogD (pH = 7.4): -0.429166
• Log P: -0.5306235
• 摩尔折射率: 89.5908 cm^3
• 极化性: 34.839752 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.574227
• 质子受体: 5