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

• ChemBase编号: 287171
• 分子式: C20H31N
• 平均质量: 285.46684
• 单一同位素质量: 285.24565
• SMILES: NC[C@@]1([C@H]2[C@@](CCC1)(C)c1c(CC2)cc(C(C)C)cc1)C
• Canonical SMILES: NC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19+,20+/m0/s1
• InChIKey: JVVXZOOGOGPDRZ-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine
• IUPAC传统名: [(1S,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
• 别名: Dehydroabietylamine

登记号

• CAS号: 1446-61-3
• MDL号: MFCD00213430
• PubChem SID: 180672702
• PubChem CID: 15632212

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.154397
• LogD (pH = 7.4): 2.7766933
• Log P: 5.1694193
• 摩尔折射率: 91.159 cm^3
• 极化性: 36.02397 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%