(3S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 213722
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)N1Cc2ccccc2C[C@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O5/c23-18(24)16(10-13-6-2-1-3-7-13)21-20(27)22-12-15-9-5-4-8-14(15)11-17(22)19(25)26/h1-9,16-17H,10-12H2,(H,21,27)(H,23,24)(H,25,26)/t16-,17-/m0/s1
• InChIKey: VEKOJSRNQVRNOJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: (3S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

登记号

• PubChem SID: 164269632
• PubChem CID: 11876930

理论计算性质

• Acid pKa: 3.4235733
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.018004
• LogD (pH = 7.4): -4.078818
• Log P: 2.4645696
• 摩尔折射率: 96.7823 cm^3
• 极化性: 37.33327 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds