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

• ChemBase编号: 211986
• 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)NCc1c(OC)cccc1)c1ccccc1.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](c1ccccc1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C26H27N3O3.ClH/c1-32-23-14-8-7-13-21(23)17-28-26(31)24(18-9-3-2-4-10-18)29-25(30)22-15-19-11-5-6-12-20(19)16-27-22;/h2-14,22,24,27H,15-17H2,1H3,(H,28,31)(H,29,30);1H/t22-,24+;/m0./s1
• InChIKey: AUNFUSVNRGPVAD-ROOQTRKKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267896
• PubChem CID: 44668089

理论计算性质

• Acid pKa: 12.118386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0313301
• LogD (pH = 7.4): 2.6825593
• Log P: 3.0761042
• 摩尔折射率: 123.4016 cm^3
• 极化性: 48.132576 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