methyl (2S,4R)-1-methyl-4-[3-(1H-pyrazol-4-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 759627
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3c[nH]nc3)ccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C17H20N4O3/c1-21-10-14(7-15(21)17(23)24-2)20-16(22)12-5-3-4-11(6-12)13-8-18-19-9-13/h3-6,8-9,14-15H,7,10H2,1-2H3,(H,18,19)(H,20,22)/t14-,15+/m1/s1
• InChIKey: ZKTXXDWYYLZFOM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(1H-pyrazol-4-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[3-(1H-pyrazol-4-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[3-(1H-pyrazol-4-yl)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.434647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33054224
• LogD (pH = 7.4): 0.7910676
• Log P: 0.8016516
• 摩尔折射率: 90.0414 cm^3
• 极化性: 35.37007 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.78
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5