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

• ChemBase编号: 752217
• 分子式: C16H19FN2O6
• 平均质量: 354.3302632
• 单一同位素质量: 354.12271456
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)COc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C16H19FN2O6/c1-22-16(21)18-6-11-4-10(17)7-19(11)15(20)8-23-12-2-3-13-14(5-12)25-9-24-13/h2-3,5,10-11H,4,6-9H2,1H3,(H,18,21)/t10-,11-/m0/s1
• InChIKey: PMOAIBWFPDLTNZ-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40731347
• LogD (pH = 7.4): 0.40731332
• Log P: 0.40731347
• 摩尔折射率: 81.8425 cm^3
• 极化性: 32.360527 Å^3
• 极化表面积: 86.33 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.45
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6