N-{[(2S,4S)-4-fluoro-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 588107
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1cccc(c1)n1cccn1)CNC(=O)N1CCCC1
• InChI: InChI=1S/C20H24FN5O2/c21-16-12-18(13-22-20(28)24-8-1-2-9-24)25(14-16)19(27)15-5-3-6-17(11-15)26-10-4-7-23-26/h3-7,10-11,16,18H,1-2,8-9,12-14H2,(H,22,28)/t16-,18-/m0/s1
• InChIKey: RWOKFOYBKZCBAZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(pyrazol-1-yl)benzoyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.502241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.107425
• LogD (pH = 7.4): 1.1074816
• Log P: 1.1074823
• 摩尔折射率: 103.5332 cm^3
• 极化性: 39.268627 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4