methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 657077
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)CC2=C(CCC2=O)c2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CC1=C(CCC1=O)c1ccccc1)F
• InChI: InChI=1S/C20H23FN2O4/c1-27-20(26)22-11-15-9-14(21)12-23(15)19(25)10-17-16(7-8-18(17)24)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,22,26)/t14-,15-/m0/s1
• InChIKey: VBCBXOOJGRBUCU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-4-fluoro-1-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.314425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.567747
• LogD (pH = 7.4): 1.5677471
• Log P: 1.5677472
• 摩尔折射率: 97.21 cm^3
• 极化性: 37.41994 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6