(3R,5R)-5-(pyrrolidine-1-carbonyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 660848
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: n1c(onc1CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)c1sccc1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H23N5O3S/c24-16(20-11-15-21-17(26-22-15)14-4-3-7-27-14)12-8-13(10-19-9-12)18(25)23-5-1-2-6-23/h3-4,7,12-13,19H,1-2,5-6,8-11H2,(H,20,24)/t12-,13-/m1/s1
• InChIKey: VXMUZDOFNALGIB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.899486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5198495
• LogD (pH = 7.4): -0.97156566
• Log P: 0.5895955
• 摩尔折射率: 111.6136 cm^3
• 极化性: 39.053623 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.47
• LOG S: -2.44
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5