methyl 2-(1-{[2-(4-fluorophenoxy)pyridin-3-yl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 371717
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1c(Oc2ccc(F)cc2)nccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O4/c1-26-17(24)11-13-8-10-23(12-13)19(25)22-16-3-2-9-21-18(16)27-15-6-4-14(20)5-7-15/h2-7,9,13H,8,10-12H2,1H3,(H,22,25)
• InChIKey: RHKZXYHHQUEZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[2-(4-fluorophenoxy)pyridin-3-yl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[2-(4-fluorophenoxy)pyridin-3-yl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-({[2-(4-fluorophenoxy)pyridin-3-yl]amino}carbonyl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 10.988939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3854985
• LogD (pH = 7.4): 2.3854215
• Log P: 2.3855283
• 摩尔折射率: 97.053 cm^3
• 极化性: 36.60934 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6