(3S)-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase编号: 211979
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1[C@H](C(=O)NCCc2ccc(cc2)OC)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-23-17-8-6-14(7-9-17)10-11-20-19(22)18-12-15-4-2-3-5-16(15)13-21-18;/h2-9,18,21H,10-13H2,1H3,(H,20,22);1H/t18-;/m0./s1
• InChIKey: WLJDIZWLWWIPLA-FERBBOLQSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC传统名: (3S)-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

登记号

• PubChem SID: 164267889
• PubChem CID: 52994140

理论计算性质

• Acid pKa: 15.444771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21586144
• LogD (pH = 7.4): 1.9370911
• Log P: 2.5336192
• 摩尔折射率: 90.9952 cm^3
• 极化性: 35.497616 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds