tert-butyl N-[(4aR,6S,8aS)-decahydroisoquinolin-6-yl]carbamate

• ChemBase编号: 309147
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: C(=O)(N[C@@H]1C[C@@H]2[C@H](CC1)CNCC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CC[C@H]2[C@@H](C1)CCNC2
• InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-12-5-4-11-9-15-7-6-10(11)8-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11-,12+/m1/s1
• InChIKey: WHEIPTOAHBZDTP-UTUOFQBUSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4aR,6S,8aS)-decahydroisoquinolin-6-yl]carbamate
• IUPAC传统名: tert-butyl N-[(4aR,6S,8aS)-decahydroisoquinolin-6-yl]carbamate
• 别名: tert-butyl rac-(4aR,6S,8aS)-decahydro-6-isoquinolinylcarbamate

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5007839
• LogD (pH = 7.4): -1.1199005
• Log P: 1.7333881
• 摩尔折射率: 71.4554 cm^3
• 极化性: 28.48516 Å^3
• 极化表面积: 50.36 Å^2