(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol trihydrate hydrobromide

• ChemBase编号: 204153
• 分子式: C17H26BrNO7
• 平均质量: 436.29484
• 单一同位素质量: 435.08926418
• SMILES: c12[C@H](N(CCc1cc(c(c2)O)O)C)Cc1cc(c(cc1)O)O.Br.O.O.O
• Canonical SMILES: CN1CCc2c([C@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O.O.O.O.Br
• InChI: InChI=1S/C17H19NO4.BrH.3H2O/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10;;;;/h2-3,7-9,13,19-22H,4-6H2,1H3;1H;3*1H2/t13-;;;;/m1..../s1
• InChIKey: UTEIESILXVPINT-SVZPRBGCSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol trihydrate hydrobromide
• IUPAC传统名: (1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol trihydrate hydrobromide

登记号

• PubChem SID: 164260063
• PubChem CID: 52993959

理论计算性质

• Acid pKa: 9.153502
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.42533672
• LogD (pH = 7.4): 2.1680427
• Log P: 2.5131006
• 摩尔折射率: 84.8717 cm^3
• 极化性: 32.189816 Å^3
• 极化表面积: 84.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr, 3 H2O
• 简要说明: 2 Diastereomers
• 分类: Rare Derivatives of Natural Compounds