1-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-diethylurea

• ChemBase编号: 663169
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)[C@@H](C[C@@H](C1)F)CNC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1O)Cl)F)CC
• InChI: InChI=1S/C17H23ClFN3O3/c1-3-21(4-2)17(25)20-9-13-8-12(19)10-22(13)16(24)14-6-5-11(18)7-15(14)23/h5-7,12-13,23H,3-4,8-10H2,1-2H3,(H,20,25)/t12-,13-/m0/s1
• InChIKey: JUMSZODIGZSWDO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-diethylurea
• IUPAC传统名: 1-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-3,3-diethylurea
• 别名: N'-{[(2S,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-fluoropyrrolidin-2-yl]methyl}-N,N-diethylurea

理论计算性质

JChem

• Acid pKa: 7.4289584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.274916
• LogD (pH = 7.4): 1.9962935
• Log P: 2.2799616
• 摩尔折射率: 93.9134 cm^3
• 极化性: 35.50839 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.33
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5