[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

• ChemBase编号: 5537
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: C1[C@H](CO)NCc2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: OC[C@@H]1NCc2c(C1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
• InChIKey: RNUCRXHRBPLYTA-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
• IUPAC传统名: [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
• 别名: [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL

登记号

• PubChem SID: 160968965; 99444377
• PubChem CID: 10822243

理论计算性质

JChem

• Log P: 0.8811324
• 摩尔折射率: 55.9028 cm^3
• 极化性: 20.919285 Å^3
• 极化表面积: 78.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.108655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8454201
• LogD (pH = 7.4): -0.14321658

ALOGPS 2.1

• LOG S: -2.02
• 溶解度: 1.97e+00 g/l
• Log P: 0.43

详细说明

DrugBank - DB07906

Drug information: experimental