ethyl 4-{[(1R,2S)-2-(dimethyl-1,3-oxazole-4-amido)cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase编号: 333505
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(nc(oc1C)C)C(=O)N[C@@H]1[C@H](NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1nc(oc1C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-25-18(24)22-9-7-13(8-10-22)20-14-5-6-15(14)21-17(23)16-11(2)26-12(3)19-16/h13-15,20H,4-10H2,1-3H3,(H,21,23)/t14-,15+/m1/s1
• InChIKey: HKBOJXKOTRUQDY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1R,2S)-2-(dimethyl-1,3-oxazole-4-amido)cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1R,2S)-2-(dimethyl-1,3-oxazole-4-amido)cyclobutyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-[((1R*,2S*)-2-{[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]amino}cyclobutyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.484547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1006746
• LogD (pH = 7.4): -2.1046581
• Log P: 0.088657685
• 摩尔折射率: 95.6612 cm^3
• 极化性: 36.833946 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.47
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6