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

• ChemBase编号: 212586
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: C(=O)(N[C@H](C(=O)NCc1c(OC)cccc1)CC(C)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H]1NCc2c(C1)cccc2)CC(C)C.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-16(2)12-21(23(28)26-15-19-10-6-7-11-22(19)30-3)27-24(29)20-13-17-8-4-5-9-18(17)14-25-20;/h4-11,16,20-21,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: FWKHQKXUTBOULP-GUTACTQSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268496
• PubChem CID: 52994162

理论计算性质

• Acid pKa: 12.581765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9173921
• LogD (pH = 7.4): 2.5687675
• Log P: 2.9625492
• 摩尔折射率: 117.2112 cm^3
• 极化性: 45.90414 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 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