[(1R,4aS,10aR)-1,4a-dimethyl-7-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine

• ChemBase编号: 165591
• 分子式: C20H31N
• 平均质量: 285.46684
• 单一同位素质量: 285.24565
• SMILES: C1C[C@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)CCC)C)(CN)C
• Canonical SMILES: CCCc1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN
• InChI: InChI=1S/C20H31N/c1-4-6-15-7-9-17-16(13-15)8-10-18-19(2,14-21)11-5-12-20(17,18)3/h7,9,13,18H,4-6,8,10-12,14,21H2,1-3H3/t18-,19-,20+/m0/s1
• InChIKey: GWCJWLXMNCMNTG-SLFFLAALSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,4aS,10aR)-1,4a-dimethyl-7-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine
• IUPAC传统名: [(1R,4aS,10aR)-1,4a-dimethyl-7-propyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
• 别名: (1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl-1-phenanthrenemethanamine); 13-Isopropyl-podocarpa-8,11,13-trien-15-amine; (+)-Dehydroabiethylamine; NSC 2955; Leelamine; Dehydroabiethylamine

登记号

• CAS号: 1446-61-3
• PubChem SID: 162259724
• PubChem CID: 29976790

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3119466
• LogD (pH = 7.4): 2.934243
• Log P: 5.3269687
• 摩尔折射率: 91.2114 cm^3
• 极化性: 36.024654 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D229080

Dehydroabiethylamine is a primary amine with high molecular weight; shows a strong antibiotic effect with a broad spectrum of activity against Staphylococcus p.a. (sic), Escherichia coli, Mycobacterium tuberculosis, and Candida albicans.

参考文献

• Ohta, M., et al.: Chem. Pharmac. Bull., 4, 273 (1956)