(4aS,6S)-6-bromo-2-methyl-decahydroisoquinoline hydrobromide

• ChemBase编号: 83524
• 分子式: C10H19Br2N
• 平均质量: 313.07256
• 单一同位素质量: 310.98842361
• SMILES: N1(CC2CC[C@@H](C[C@@H]2CC1)Br)C.Br
• Canonical SMILES: Br[C@H]1CCC2[C@H](C1)CCN(C2)C.Br
• InChI: InChI=1S/C10H18BrN.BrH/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h8-10H,2-7H2,1H3;1H/t8-,9?,10-;/m0./s1
• InChIKey: QXFUBYULPMVKMK-AWNRZOSWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6S)-6-bromo-2-methyl-decahydroisoquinoline hydrobromide
• IUPAC传统名: (4aS,6S)-6-bromo-2-methyl-octahydro-1H-isoquinoline hydrobromide
• 别名: 6-bromo-2-methylperhydroisoquinoline hydrobromide

登记号

• MDL号: MFCD00101331
• PubChem SID: 162070641
• PubChem CID: 44118964

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.175157
• LogD (pH = 7.4): -0.16286835
• Log P: 2.2713075
• 摩尔折射率: 56.2541 cm^3
• 极化性: 21.855707 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true