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

• ChemBase编号: 200245
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1([C@@H](c2c(cc(c(c2)OC)O)CC1)C)C(=O)CSc1n(ccn1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)CSc1nccn1C
• InChI: InChI=1S/C17H21N3O3S/c1-11-13-9-15(23-3)14(21)8-12(13)4-6-20(11)16(22)10-24-17-18-5-7-19(17)2/h5,7-9,11,21H,4,6,10H2,1-3H3/t11-/m1/s1
• InChIKey: KXRDTRMYCGEDPZ-LLVKDONJSA-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-[(1-methyl-1H-imidazol-2-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-[(1-methylimidazol-2-yl)sulfanyl]ethanone

登记号

• PubChem SID: 164256155
• PubChem CID: 16399592

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 9.847862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7585226
• LogD (pH = 7.4): 1.9136286
• Log P: 1.917678
• 摩尔折射率: 94.7746 cm^3
• 极化性: 36.230946 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 简要说明: 2 Conformers (2:1)
• 分类: Rare Derivatives of Natural Compounds