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

• ChemBase编号: 417204
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1(nc(c(c1C)C)C)CCC(=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)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H26N4O3/c1-10-11(2)18-20(12(10)3)7-6-15(21)17-13-8-14(16(22)23-5)19(4)9-13/h13-14H,6-9H2,1-5H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RWUVAFRQHCZPEN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[3-(trimethylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.472151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42494956
• LogD (pH = 7.4): 0.16371624
• Log P: 0.1798683
• 摩尔折射率: 98.4314 cm^3
• 极化性: 33.647774 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: 0.78
• LOG S: -2.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6