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

• ChemBase编号: 212580
• 分子式: C23H30ClN3O3S
• 平均质量: 464.0206
• 单一同位素质量: 463.16964052
• SMILES: C(=O)(N[C@H](C(=O)NCc1c(OC)cccc1)CCSC)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccccc1OC)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H29N3O3S.ClH/c1-29-21-10-6-5-9-18(21)15-25-22(27)19(11-12-30-2)26-23(28)20-13-16-7-3-4-8-17(16)14-24-20;/h3-10,19-20,24H,11-15H2,1-2H3,(H,25,27)(H,26,28);1H/t19-,20-;/m0./s1
• InChIKey: YWRRQLCUDWXXOM-FKLPMGAJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268490
• PubChem CID: 44666848

理论计算性质

• Acid pKa: 12.498128
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.31471062
• LogD (pH = 7.4): 1.9660845
• Log P: 2.3598673
• 摩尔折射率: 120.6263 cm^3
• 极化性: 47.122 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9
• 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