tert-butyl N-[(1r,4r)-4-(oxan-2-yloxy)(3,3,4,5,5-2H5)cyclohexyl]carbamate

• ChemBase编号: 163236
• 分子式: C16H29NO4
• 平均质量: 299.40576
• 单一同位素质量: 299.20965841
• SMILES: C1C(OCCC1)OC1CC[C@@H](CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCC(CC1)OC1CCCCO1
• InChI: InChI=1S/C16H29NO4/c1-16(2,3)21-15(18)17-12-7-9-13(10-8-12)20-14-6-4-5-11-19-14/h12-14H,4-11H2,1-3H3,(H,17,18)/t12-,13+,14?
• InChIKey: HZWRRGNCVVZGPJ-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1r,4r)-4-(oxan-2-yloxy)(3,3,4,5,5-^2H₅)cyclohexyl]carbamate
• IUPAC传统名: tert-butyl N-[(1r,4r)-4-(oxan-2-yloxy)(3,3,4,5,5-^2H₅)cyclohexyl]carbamate
• 别名: cis-[2-(4-tert-Butyloxycarbonylamino)cyclohexyloxy]tetrahydro-2H-pyran-d5

登记号

• PubChem SID: 162257371
• PubChem CID: 71314353

理论计算性质

• Acid pKa: 15.196039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8228843
• LogD (pH = 7.4): 2.8228843
• Log P: 2.8228843
• 摩尔折射率: 80.2602 cm^3
• 极化性: 32.050304 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - B690482

Labelled Ambroxol intermediate.