N-{[(2S,4S)-4-fluoro-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]methyl}-2-(3-methoxyphenyl)acetamide

• ChemBase编号: 823823
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)Cc2cc(OC)ccc2)cn(nc1)C
• Canonical SMILES: COc1cccc(c1)CC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cnn(c1)C)F
• InChI: InChI=1S/C19H23FN4O3/c1-23-11-14(9-22-23)19(26)24-12-15(20)8-16(24)10-21-18(25)7-13-4-3-5-17(6-13)27-2/h3-6,9,11,15-16H,7-8,10,12H2,1-2H3,(H,21,25)/t15-,16-/m0/s1
• InChIKey: ARHVMPAYTLPIOJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-2-yl}methyl)-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.769246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6065746
• LogD (pH = 7.4): 0.6065882
• Log P: 0.60658836
• 摩尔折射率: 109.2489 cm^3
• 极化性: 36.99259 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.79
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6