2-(2H-1,3-benzodioxol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 316662
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: c12c(OCO1)ccc(c2)CC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17FN2O3/c15-10-5-11(16-6-10)7-17-14(18)4-9-1-2-12-13(3-9)20-8-19-12/h1-3,10-11,16H,4-8H2,(H,17,18)/t10-,11-/m0/s1
• InChIKey: OUHZUMWNJVULPD-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.717938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5079963
• LogD (pH = 7.4): -0.98849624
• Log P: 0.4955163
• 摩尔折射率: 69.4128 cm^3
• 极化性: 27.44753 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.79
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4