(2R)-N-[(4-methoxyphenyl)methyl]-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetamide hydrochloride

• ChemBase编号: 213066
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)NCc1ccc(cc1)OC)c1ccccc1.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](c1ccccc1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C26H27N3O3.ClH/c1-32-22-13-11-18(12-14-22)16-28-26(31)24(19-7-3-2-4-8-19)29-25(30)23-15-20-9-5-6-10-21(20)17-27-23;/h2-14,23-24,27H,15-17H2,1H3,(H,28,31)(H,29,30);1H/t23-,24+;/m0./s1
• InChIKey: QSHUMKVRCHGFJK-KZDWWKKTSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(4-methoxyphenyl)methyl]-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetamide hydrochloride
• IUPAC传统名: (2R)-N-[(4-methoxyphenyl)methyl]-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetamide hydrochloride

登记号

• PubChem SID: 164268976
• PubChem CID: 44667345

理论计算性质

• Acid pKa: 12.009349
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0313308
• LogD (pH = 7.4): 2.682555
• Log P: 3.0761042
• 摩尔折射率: 123.4016 cm^3
• 极化性: 48.13233 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 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