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

• ChemBase编号: 740578
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: n1c(noc1CNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O3S/c1-25-10-13-19-14(24-20-13)9-18-15(22)11-6-12(8-17-7-11)16(23)21-4-2-3-5-21/h11-12,17H,2-10H2,1H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: IJSBATAGWSGFQS-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.64821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4510934
• LogD (pH = 7.4): -1.9028095
• Log P: -0.34165
• 摩尔折射率: 96.543 cm^3
• 极化性: 36.84909 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.61
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6