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

• ChemBase编号: 849296
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(nc(oc1)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-19(25)16-12-27-17(21-16)11-22-10-4-8-20(13-22)9-7-18(24)23(14-20)15-5-2-3-6-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: QPPFTLGRJMKQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(8-cyclopentyl-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): 0.4118176
• LogD (pH = 7.4): 1.620268
• Log P: 1.5141804
• 摩尔折射率: 99.7117 cm^3
• 极化性: 38.95536 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: 1.85
• LOG S: -3.52
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5