N-{4-chloro-3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]phenyl}-2-methoxyacetamide

• ChemBase编号: 415420
• 分子式: C15H20ClFN4O3
• 平均质量: 358.7957032
• 单一同位素质量: 358.12079642
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1Cl)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COCC(=O)Nc1cc(NC(=O)NC[C@@H]2C[C@@H](CN2)F)c(cc1)Cl
• InChI: InChI=1S/C15H20ClFN4O3/c1-24-8-14(22)20-10-2-3-12(16)13(5-10)21-15(23)19-7-11-4-9(17)6-18-11/h2-3,5,9,11,18H,4,6-8H2,1H3,(H,20,22)(H2,19,21,23)/t9-,11-/m0/s1
• InChIKey: PRAFNGNZKUFUQX-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]phenyl}-2-methoxyacetamide
• IUPAC传统名: N-{4-chloro-3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]phenyl}-2-methoxyacetamide
• 别名: N-(4-chloro-3-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}phenyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.971438
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.3893762
• LogD (pH = 7.4): -0.8688104
• Log P: 0.6132755
• 摩尔折射率: 90.177 cm^3
• 极化性: 33.65776 Å^3
• 极化表面积: 91.49 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: 4
• 质子供体: 4
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6