(2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride

• ChemBase编号: 218666
• 分子式: C23H27Cl2N3O5
• 平均质量: 496.38358
• 单一同位素质量: 495.13277634
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2)(C(=O)O)CO.Cl
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H26ClN3O5.ClH/c24-18-7-5-14(6-8-18)17(10-21(29)27-20(13-28)23(31)32)12-26-22(30)19-9-15-3-1-2-4-16(15)11-25-19;/h1-8,17,19-20,25,28H,9-13H2,(H,26,30)(H,27,29)(H,31,32);1H/t17-,19-,20-;/m0./s1
• InChIKey: NIBJDFGXPCHXFC-QEXYDYNRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride
• IUPAC传统名: (2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride

登记号

• PubChem SID: 164274576
• PubChem CID: 44667807

理论计算性质

• Acid pKa: 3.20555
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.2710243
• LogD (pH = 7.4): -1.3815025
• Log P: -1.2733927
• 摩尔折射率: 118.9159 cm^3
• 极化性: 46.44421 Å^3
• 极化表面积: 127.76 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