(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase编号: 211036
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: N1[C@H](C(=O)NCc2cc(c(cc2)OC)OC)Cc2c(C1)cccc2.Cl
• Canonical SMILES: COc1cc(CNC(=O)[C@H]2NCc3c(C2)cccc3)ccc1OC.Cl
• InChI: InChI=1S/C19H22N2O3.ClH/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16;/h3-9,16,20H,10-12H2,1-2H3,(H,21,22);1H/t16-;/m0./s1
• InChIKey: WDMQNKNLASWFKX-NTISSMGPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266946
• PubChem CID: 52994114

理论计算性质

• Acid pKa: 15.043995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23004493
• LogD (pH = 7.4): 1.4911193
• Log P: 2.0872867
• 摩尔折射率: 92.7034 cm^3
• 极化性: 36.163082 Å^3
• 极化表面积: 59.59 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