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

• ChemBase编号: 211122
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: C(=O)(N[C@@H](C(=O)NCc1ccc(cc1)OC)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C21H25N3O3.ClH/c1-14(20(25)23-12-15-7-9-18(27-2)10-8-15)24-21(26)19-11-16-5-3-4-6-17(16)13-22-19;/h3-10,14,19,22H,11-13H2,1-2H3,(H,23,25)(H,24,26);1H/t14-,19+;/m1./s1
• InChIKey: ZZJSEXUSGODLDG-MQZJHDQISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267032
• PubChem CID: 52994118

理论计算性质

• Acid pKa: 12.386628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.33672404
• LogD (pH = 7.4): 1.3146479
• Log P: 1.7084391
• 摩尔折射率: 103.5376 cm^3
• 极化性: 40.37792 Å^3
• 极化表面积: 79.46 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