(3R,5R)-5-(pyrrolidine-1-carbonyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 825298
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: n1c([nH]nc1)SCCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H24N6O2S/c22-13(17-3-6-24-15-18-10-19-20-15)11-7-12(9-16-8-11)14(23)21-4-1-2-5-21/h10-12,16H,1-9H2,(H,17,22)(H,18,19,20)/t11-,12-/m1/s1
• InChIKey: ZSAAZFJRLJUJOE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3953977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.598305
• LogD (pH = 7.4): -2.2930439
• Log P: -2.1063702
• 摩尔折射率: 94.2686 cm^3
• 极化性: 35.811607 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.54
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6