methyl (2S,4R)-4-[2-chloro-5-(1H-pyrazol-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 445979
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)cc(n2nccc2)ccc1Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C17H19ClN4O3/c1-21-10-11(8-15(21)17(24)25-2)20-16(23)13-9-12(4-5-14(13)18)22-7-3-6-19-22/h3-7,9,11,15H,8,10H2,1-2H3,(H,20,23)/t11-,15+/m1/s1
• InChIKey: ACPZEMVHELEQLS-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-chloro-5-(1H-pyrazol-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-chloro-5-(pyrazol-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.815649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1037797
• LogD (pH = 7.4): 1.5307387
• Log P: 1.5401053
• 摩尔折射率: 94.3843 cm^3
• 极化性: 36.608757 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5