tert-butyl (3R)-3-[(dimethylcarbamoyl)amino]piperidine-1-carboxylate

• ChemBase编号: 90828
• 分子式: C13H25N3O3
• 平均质量: 271.3559
• 单一同位素质量: 271.18959168
• SMILES: N([C@H]1CN(CCC1)C(=O)OC(C)(C)C)C(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)N[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)16-8-6-7-10(9-16)14-11(17)15(4)5/h10H,6-9H2,1-5H3,(H,14,17)/t10-/m1/s1
• InChIKey: XMLKBLCLBWOEDL-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R)-3-[(dimethylcarbamoyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R)-3-[(dimethylcarbamoyl)amino]piperidine-1-carboxylate
• 别名: (3S)-1-(tert-Butoxycarbonyl)-3-[(dimethylcarbamoyl)amino]piperidine; 3-[(3S)-1-(tert-Butoxycarbonyl)piperidin-3-yl]-1,1-dimethylurea; tert-Butyl (3S)-3-[(dimethylcarbamoyl)amino]piperidine-1-carboxylate

登记号

• PubChem SID: 162104826
• PubChem CID: 53256486

理论计算性质

• Acid pKa: 15.344792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.69154847
• LogD (pH = 7.4): 0.6915485
• Log P: 0.6915485
• 摩尔折射率: 72.7634 cm^3
• 极化性: 28.23545 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful