4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 859960
• 分子式: C16H23FN4O3
• 平均质量: 338.3772232
• 单一同位素质量: 338.17541884
• SMILES: C(=O)(Nc1ccc(C(=O)NCCOC)cc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H23FN4O3/c1-24-7-6-18-15(22)11-2-4-13(5-3-11)21-16(23)20-10-14-8-12(17)9-19-14/h2-5,12,14,19H,6-10H2,1H3,(H,18,22)(H2,20,21,23)/t12-,14-/m0/s1
• InChIKey: OXGGRHSAWJEVEW-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973436
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.0296738
• LogD (pH = 7.4): -1.5091041
• Log P: -0.02701715
• 摩尔折射率: 89.0744 cm^3
• 极化性: 33.337593 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.08
• LOG S: -3.05
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7