1-(4-chloro-2-fluorophenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 507585
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H19ClFN3O2/c16-10-3-4-12(11(17)7-10)18-15(21)19-13-8-22-9-14(13)20-5-1-2-6-20/h3-4,7,13-14H,1-2,5-6,8-9H2,(H2,18,19,21)/t13-,14-/m0/s1
• InChIKey: IQXWODRQGMWEFL-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(4-chloro-2-fluorophenyl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.49558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23765537
• LogD (pH = 7.4): 1.5189974
• Log P: 2.173309
• 摩尔折射率: 83.4906 cm^3
• 极化性: 31.622776 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3