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

• ChemBase编号: 638852
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(nc(oc1)CN1CC2(CN(C(=O)CC2)C2CC2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C18H25N3O4/c1-24-17(23)14-10-25-15(19-14)9-20-8-2-6-18(11-20)7-5-16(22)21(12-18)13-3-4-13/h10,13H,2-9,11-12H2,1H3
• InChIKey: GFLDNJGGWDXBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-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): -0.47731927
• LogD (pH = 7.4): 0.7311306
• Log P: 0.62504303
• 摩尔折射率: 90.5097 cm^3
• 极化性: 35.290993 Å^3
• 极化表面积: 75.88 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: 0.72
• LOG S: -2.35
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5