methyl 2-chloro-4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 650798
• 分子式: C14H17ClFN3O3
• 平均质量: 329.7544832
• 单一同位素质量: 329.09424732
• SMILES: c1(c(cc(NC(=O)NC[C@H]2NC[C@H](C2)F)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C14H17ClFN3O3/c1-22-13(20)11-3-2-9(5-12(11)15)19-14(21)18-7-10-4-8(16)6-17-10/h2-3,5,8,10,17H,4,6-7H2,1H3,(H2,18,19,21)/t8-,10-/m0/s1
• InChIKey: XEMZRGLKPAXYNR-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 2-chloro-4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
• 别名: methyl 2-chloro-4-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.613888
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4494921
• LogD (pH = 7.4): 0.07107678
• Log P: 1.5531636
• 摩尔折射率: 80.8859 cm^3
• 极化性: 30.668634 Å^3
• 极化表面积: 79.46 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: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.44
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5