N-{[(2S,4S)-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 540852
• 分子式: C17H20ClFN2O4
• 平均质量: 370.8031032
• 单一同位素质量: 370.10956303
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)[C@@H](C[C@@H](C1)F)CNC(=O)C
• Canonical SMILES: CC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1cc2OCCOc2cc1Cl)F
• InChI: InChI=1S/C17H20ClFN2O4/c1-10(22)20-8-13-6-12(19)9-21(13)17(23)5-11-4-15-16(7-14(11)18)25-3-2-24-15/h4,7,12-13H,2-3,5-6,8-9H2,1H3,(H,20,22)/t12-,13-/m0/s1
• InChIKey: WQLWICRCRKLNOP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[(2S,4S)-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: N-({(2S,4S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-fluoropyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.072955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59940225
• LogD (pH = 7.4): 0.59940225
• Log P: 0.5994023
• 摩尔折射率: 88.974 cm^3
• 极化性: 34.635155 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4