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

• ChemBase编号: 213092
• 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)NCc1c(OC)cccc1)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C21H25N3O3.ClH/c1-14(20(25)23-13-17-9-5-6-10-19(17)27-2)24-21(26)18-11-15-7-3-4-8-16(15)12-22-18;/h3-10,14,18,22H,11-13H2,1-2H3,(H,23,25)(H,24,26);1H/t14-,18+;/m1./s1
• InChIKey: MYQJMMGAQJGVMH-CQZNTPMBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269002
• PubChem CID: 44666867

理论计算性质

• Acid pKa: 12.515909
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3367246
• LogD (pH = 7.4): 1.3146509
• Log P: 1.7084391
• 摩尔折射率: 103.5376 cm^3
• 极化性: 40.378162 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