(2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase编号: 4019
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: N[C@@H](CSCC(=O)Nc1cc2c(nccc2)c2c1cccn2)C(=O)O
• Canonical SMILES: O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
• InChIKey: ZFGIPRHDRFOMFO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid
• 别名: Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline

登记号

• PubChem SID: 46508289; 160967454
• PubChem CID: 17754108

理论计算性质

JChem

• Acid pKa: 2.1238444
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5411205
• LogD (pH = 7.4): -1.5036286
• Log P: -1.4957854
• 摩尔折射率: 95.2267 cm^3
• 极化性: 39.0699 Å^3
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.86
• LOG S: -4.02
• 溶解度: 3.43e-02 g/l

详细说明

DrugBank - DB04437

Drug information: experimental