methyl (2R,4S)-4-hydroxy-1-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 321402
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1oc(Sc2ncn[nH]2)cc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C14H18N4O4S/c1-21-13(20)11-6-9(19)4-5-18(11)7-10-2-3-12(22-10)23-14-15-8-16-17-14/h2-3,8-9,11,19H,4-7H2,1H3,(H,15,16,17)/t9-,11+/m0/s1
• InChIKey: AMIPDCPMAAUGHM-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 6.949556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48360318
• LogD (pH = 7.4): 0.14563985
• Log P: 0.58480895
• 摩尔折射率: 85.5871 cm^3
• 极化性: 32.80729 Å^3
• 极化表面积: 104.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.28
• 极化表面积: 104.48 Å^2
• 可自由旋转的化学键: 6