N-{[(2S,4S)-4-fluoro-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 598500
• 分子式: C15H21FN4O3
• 平均质量: 324.3506432
• 单一同位素质量: 324.15976877
• SMILES: N1(C(=O)Cc2nonc2C)[C@@H](C[C@@H](C1)F)CNC(=O)C1CCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1nonc1C)CNC(=O)C1CCC1
• InChI: InChI=1S/C15H21FN4O3/c1-9-13(19-23-18-9)6-14(21)20-8-11(16)5-12(20)7-17-15(22)10-3-2-4-10/h10-12H,2-8H2,1H3,(H,17,22)/t11-,12-/m0/s1
• InChIKey: JTSVNCBTWFHGQM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.579556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18734433
• LogD (pH = 7.4): -0.18734425
• Log P: -0.18734422
• 摩尔折射率: 79.8021 cm^3
• 极化性: 30.15802 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5