N-{[(2S,4S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}cyclopentanecarboxamide

• ChemBase编号: 618910
• 分子式: C16H23FN4O4
• 平均质量: 354.3766232
• 单一同位素质量: 354.17033346
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)C1CCCC1
• Canonical SMILES: F[C@@H]1CN([C@@H](C1)CNC(=O)C1CCCC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H23FN4O4/c17-11-5-12(6-18-15(24)10-3-1-2-4-10)20(8-11)14(23)9-21-13(22)7-19-16(21)25/h10-12H,1-9H2,(H,18,24)(H,19,25)/t11-,12-/m0/s1
• InChIKey: BGTXGTVITVIJDX-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[(2S,4S)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}cyclopentanecarboxamide
• 别名: N-({(2S,4S)-1-[(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoropyrrolidin-2-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.482513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2083972
• LogD (pH = 7.4): -1.2084321
• Log P: -1.2083966
• 摩尔折射率: 84.4748 cm^3
• 极化性: 32.78203 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.04
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5