1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 198759
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: N1([C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)CSc1n(cnn1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CSc1nncn1C
• InChI: InChI=1S/C16H20N4O3S/c1-10-12-7-14(23-3)13(21)6-11(12)4-5-20(10)15(22)8-24-16-18-17-9-19(16)2/h6-7,9-10,21H,4-5,8H2,1-3H3/t10-/m1/s1
• InChIKey: WUELXANXFPEWBN-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

登记号

• PubChem SID: 164254669
• PubChem CID: 16399244

理论计算性质

• Acid pKa: 9.847852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.957083
• LogD (pH = 7.4): 0.95568925
• Log P: 0.95722634
• 摩尔折射率: 94.9908 cm^3
• 极化性: 35.38351 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Conformers (3:1)
• 分类: Derivatives & analogs of Natural Compounds