(2R)-2-(2-azaniumylacetamido)-6-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}hexanoate

• ChemBase编号: 2307
• 分子式: C15H26N4O7
• 平均质量: 374.38954
• 单一同位素质量: 374.18014919
• SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O
• Canonical SMILES: [NH3+]CC(=O)N[C@@H](C(=O)[O-])CCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C
• InChI: InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10-/m1/s1
• InChIKey: RALBRZJHHGWNNU-OPRDCNLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(2-azaniumylacetamido)-6-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}hexanoate
• IUPAC传统名: (2R)-2-(2-aminioacetamido)-6-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}hexanoate
• 别名: Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanyl-D-Alanine

登记号

• PubChem SID: 46508348; 160965759
• PubChem CID: 17754142

理论计算性质

JChem

• Acid pKa: 3.2002716
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -6.18328
• LogD (pH = 7.4): -7.8129334
• Log P: -4.907999
• 摩尔折射率: 110.0179 cm^3
• 极化性: 34.651146 Å^3
• 极化表面积: 192.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.63
• LOG S: -2.51
• 溶解度: 1.33e+00 g/l

详细说明

DrugBank - DB02578

Drug information: experimental