(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 5383
• 分子式: C16H17ClN2O3S
• 平均质量: 352.83578
• 单一同位素质量: 352.06484109
• SMILES: OC[C@@H]1NCc2cc(ccc2C1)S(=O)(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: OC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
• InChIKey: YTBGBMPLINFTBQ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• 别名: (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

登记号

• PubChem SID: 99444218; 160968812
• PubChem CID: 9549217

理论计算性质

JChem

• Acid pKa: 7.63948
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45583788
• LogD (pH = 7.4): 1.1647667
• Log P: 1.3937794
• 摩尔折射率: 90.2151 cm^3
• 极化性: 35.773056 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -3.71
• 溶解度: 6.83e-02 g/l

详细说明

DrugBank - DB07747

Drug information: experimental