(2R)-2-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]acetic acid hydrochloride

• ChemBase编号: 211378
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: N(C(=O)[C@H]1NCc2c(C1)cccc2)[C@@H](C(=O)O)c1ccccc1.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](c1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C18H18N2O3.ClH/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12;/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23);1H/t15-,16+;/m0./s1
• InChIKey: UZESNFZYRLNHCM-IDVLALEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267288
• PubChem CID: 44666089

理论计算性质

• Acid pKa: 3.540054
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37856355
• LogD (pH = 7.4): -0.48709658
• Log P: -0.37949586
• 摩尔折射率: 85.6069 cm^3
• 极化性: 33.478474 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 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