N-{[(2S,4S)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 685539
• 分子式: C16H23FN4O2S
• 平均质量: 354.4428232
• 单一同位素质量: 354.15257522
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1csc(n1)C)CNC(=O)N1CCCC1
• InChI: InChI=1S/C16H23FN4O2S/c1-11-19-13(10-24-11)7-15(22)21-9-12(17)6-14(21)8-18-16(23)20-4-2-3-5-20/h10,12,14H,2-9H2,1H3,(H,18,23)/t12-,14-/m0/s1
• InChIKey: XETGZKSENCRZKT-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1681796
• LogD (pH = 7.4): 0.16951987
• Log P: 0.16953702
• 摩尔折射率: 88.5 cm^3
• 极化性: 33.8993 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.22
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4