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

• ChemBase编号: 776599
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C17H25FN4O2/c1-22(2)16(23)7-6-12-4-3-5-14(8-12)21-17(24)20-11-15-9-13(18)10-19-15/h3-5,8,13,15,19H,6-7,9-11H2,1-2H3,(H2,20,21,24)/t13-,15-/m0/s1
• InChIKey: CRFCXFCAZXNPHN-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.3342884
• LogD (pH = 7.4): -0.8137186
• Log P: 0.66836846
• 摩尔折射率: 91.58 cm^3
• 极化性: 34.64395 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.520329
• 质子受体: 3
• 质子供体: 3

Provided by Chembridge

• Log P: 0.25
• LOG S: -3.18
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3