(2S,4R)-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 337154
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(c(nc1)C)C)CC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cn1cnc(c1C)C)CC
• InChI: InChI=1S/C17H29N5O2/c1-6-21(7-2)17(24)15-8-14(9-20(15)5)19-16(23)10-22-11-18-12(3)13(22)4/h11,14-15H,6-10H2,1-5H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: CNWIPTULNBKAFQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.399818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1539307
• LogD (pH = 7.4): -0.9814482
• Log P: -0.68508846
• 摩尔折射率: 93.9826 cm^3
• 极化性: 36.000378 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.0
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6