(2S)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 658541
• 分子式: C15H15N3O4S
• 平均质量: 333.3623
• 单一同位素质量: 333.07832698
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C15H15N3O4S/c19-13(18-8-1-3-11(18)14(20)21)12-5-4-10(22-12)9-23-15-16-6-2-7-17-15/h2,4-7,11H,1,3,8-9H2,(H,20,21)/t11-/m0/s1
• InChIKey: SNHUFVLJAJRETJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxylic acid
• 别名: (2S)-1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4450042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8612689
• LogD (pH = 7.4): -2.1990223
• Log P: 1.1955036
• 摩尔折射率: 84.7541 cm^3
• 极化性: 31.865177 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.19
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5