(2S,4R)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 828117
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CCc1n[nH]c(c1C)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1n[nH]c(c1C)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-23(7-2)18(25)16-10-14(11-22(16)5)19-17(24)9-8-15-12(3)13(4)20-21-15/h14,16H,6-11H2,1-5H3,(H,19,24)(H,20,21)/t14-,16+/m1/s1
• InChIKey: ZJRFZLDJSBMNER-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.26
• LOG S: -3.28
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.2143058
• LogD (pH = 7.4): 0.2036673
• Log P: 0.3741903
• 摩尔折射率: 99.6684 cm^3
• 极化性: 37.82934 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.409771
• 质子受体: 4
• 质子供体: 2