methyl (2S,4R)-1-methyl-4-[3-(propan-2-yl)-1H-pyrazole-5-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 321106
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C14H22N4O3/c1-8(2)10-6-11(17-16-10)13(19)15-9-5-12(14(20)21-4)18(3)7-9/h6,8-9,12H,5,7H2,1-4H3,(H,15,19)(H,16,17)/t9-,12+/m1/s1
• InChIKey: QRKCOXGDNRLYPK-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(propan-2-yl)-1H-pyrazole-5-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-isopropyl-2H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.74726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.022120576
• LogD (pH = 7.4): 0.43835884
• Log P: 0.44931963
• 摩尔折射率: 78.5756 cm^3
• 极化性: 29.931862 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: 1.74
• LOG S: -2.83
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5