tert-butyl N-methyl-N-{3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}carbamate

• ChemBase编号: 166419
• 分子式: C24H27NO2
• 平均质量: 361.47668
• 单一同位素质量: 361.20417911
• SMILES: C\1(=C/CCN(C)C(=O)OC(C)(C)C)/c2c(C=Cc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C)OC(C)(C)C
• InChI: InChI=1S/C24H27NO2/c1-24(2,3)27-23(26)25(4)17-9-14-22-20-12-7-5-10-18(20)15-16-19-11-6-8-13-21(19)22/h5-8,10-16H,9,17H2,1-4H3
• InChIKey: FRZTVRMGHLWCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-methyl-N-{3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}carbamate
• IUPAC传统名: tert-butyl N-methyl-N-{3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}carbamate
• 别名: Desmethyl Boc-Cyclobenzaprine

登记号

• CAS号: 1346604-04-3
• PubChem SID: 162260552
• PubChem CID: 71315728

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.5131583
• LogD (pH = 7.4): 5.5131583
• Log P: 5.5131583
• 摩尔折射率: 122.3242 cm^3
• 极化性: 42.96709 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichlormethane
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - D291555

Protected metabolite of Cyclobenzaprine (C987750).

参考文献

• Wang, R.W., et al.: Drug Metab. Dispos., 24, 786 (1996)