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

• ChemBase编号: 211734
• 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)NCc1ccc(cc1)OC)CC(C)C)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)CC(C)C.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-16(2)12-22(23(28)26-14-17-8-10-20(30-3)11-9-17)27-24(29)21-13-18-6-4-5-7-19(18)15-25-21;/h4-11,16,21-22,25H,12-15H2,1-3H3,(H,26,28)(H,27,29);1H/t21-,22+;/m0./s1
• InChIKey: ONOQUSASZSIXBQ-UMIAIAFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267644
• PubChem CID: 44666964

理论计算性质

• Acid pKa: 12.465412
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91739243
• LogD (pH = 7.4): 2.5687654
• Log P: 2.9625492
• 摩尔折射率: 117.2112 cm^3
• 极化性: 45.903896 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