N-{[(2S,4S)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 337458
• 分子式: C19H24ClFN2O2
• 平均质量: 366.8574632
• 单一同位素质量: 366.15103392
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H](C[C@@H](C1)F)CNC(=O)CC
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)C1(CCC1)c1ccc(cc1)Cl)F
• InChI: InChI=1S/C19H24ClFN2O2/c1-2-17(24)22-11-16-10-15(21)12-23(16)18(25)19(8-3-9-19)13-4-6-14(20)7-5-13/h4-7,15-16H,2-3,8-12H2,1H3,(H,22,24)/t15-,16-/m0/s1
• InChIKey: ZMTYBNHCXLWBDH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: N-{[(2S,4S)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-fluoropyrrolidin-2-yl]methyl}propanamide
• 别名: N-[((2S,4S)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-fluoropyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.911232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.866649
• LogD (pH = 7.4): 2.866649
• Log P: 2.866649
• 摩尔折射率: 94.5178 cm^3
• 极化性: 36.832 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5