N-{5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-2-methoxyphenyl}propanamide

• ChemBase编号: 473875
• 分子式: C16H23FN4O3
• 平均质量: 338.3772232
• 单一同位素质量: 338.17541884
• SMILES: C(=O)(Nc1cc(NC(=O)CC)c(cc1)OC)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H23FN4O3/c1-3-15(22)21-13-7-11(4-5-14(13)24-2)20-16(23)19-9-12-6-10(17)8-18-12/h4-5,7,10,12,18H,3,6,8-9H2,1-2H3,(H,21,22)(H2,19,20,23)/t10-,12-/m0/s1
• InChIKey: BQUBULFOFTZJRM-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-2-methoxyphenyl}propanamide
• IUPAC传统名: N-{5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-2-methoxyphenyl}propanamide
• 别名: N-(5-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}-2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.318666
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2764378
• LogD (pH = 7.4): -0.7558697
• Log P: 0.726217
• 摩尔折射率: 90.0089 cm^3
• 极化性: 33.518684 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: 0.56
• LOG S: -2.15
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6