methyl (2S,4R)-4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 590904
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1(nc(c(c1C)CC)C)CC(=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)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C16H26N4O3/c1-6-13-10(2)18-20(11(13)3)9-15(21)17-12-7-14(16(22)23-5)19(4)8-12/h12,14H,6-9H2,1-5H3,(H,17,21)/t12-,14+/m1/s1
• InChIKey: UBLIHJODRIBEFL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.145084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15633254
• LogD (pH = 7.4): 0.3740337
• Log P: 0.38742423
• 摩尔折射率: 98.333 cm^3
• 极化性: 33.646786 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6