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

• ChemBase编号: 211770
• 分子式: C26H28ClN3O2
• 平均质量: 449.97242
• 单一同位素质量: 449.18700483
• SMILES: C(=O)([C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)c1ccccc1)NC(c1ccccc1)C.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](c1ccccc1)C(=O)NC(c1ccccc1)C.Cl
• InChI: InChI=1S/C26H27N3O2.ClH/c1-18(19-10-4-2-5-11-19)28-26(31)24(20-12-6-3-7-13-20)29-25(30)23-16-21-14-8-9-15-22(21)17-27-23;/h2-15,18,23-24,27H,16-17H2,1H3,(H,28,31)(H,29,30);1H/t18?,23-,24+;/m0./s1
• InChIKey: WFYNNUIJHAGMOJ-OQWXNSCWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267680
• PubChem CID: 44667374

理论计算性质

• Acid pKa: 12.2923975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6055756
• LogD (pH = 7.4): 3.2568102
• Log P: 3.6503506
• 摩尔折射率: 121.3572 cm^3
• 极化性: 47.472767 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 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