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

• ChemBase编号: 213125
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)NCc1c(OC)cccc1)C(C)C.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H29N3O3.ClH/c1-15(2)21(23(28)25-14-18-10-6-7-11-20(18)29-3)26-22(27)19-12-16-8-4-5-9-17(16)13-24-19;/h4-11,15,19,21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27);1H/t19-,21+;/m0./s1
• InChIKey: ZPQQYJGHUPPQAJ-LZAGWAHOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269035
• PubChem CID: 44667222

理论计算性质

• Acid pKa: 12.512261
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.55078405
• LogD (pH = 7.4): 2.2021558
• Log P: 2.5959344
• 摩尔折射率: 112.5332 cm^3
• 极化性: 44.061768 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