(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 5433
• 分子式: C13H16F4N2O2S
• 平均质量: 340.3369528
• 单一同位素质量: 340.08686164
• SMILES: c1c2CN[C@@H](CF)Cc2ccc1S(=O)(=O)NCCC(F)(F)F
• Canonical SMILES: FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F
• InChI: InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
• InChIKey: BBUDQLKRZPRPFD-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• 别名: (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

登记号

• PubChem SID: 160968861; 99444269
• PubChem CID: 11349402

理论计算性质

JChem

• Acid pKa: 10.292216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.024712367
• LogD (pH = 7.4): 1.4697233
• Log P: 1.6880822
• 摩尔折射率: 73.8425 cm^3
• 极化性: 28.426247 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.23
• 溶解度: 2.03e-01 g/l

详细说明

DrugBank - DB07798

Drug information: experimental