6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 637188
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C)C[C@@H]([C@H](C1)CCC)Nc1ncc(C(=O)N(C)C)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ccc(cn1)C(=O)N(C)C)C(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-5-6-14-10-21(12(2)22)11-15(14)19-16-8-7-13(9-18-16)17(23)20(3)4/h7-9,14-15H,5-6,10-11H2,1-4H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: XUSBLHLLRZOKLL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]amino}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 18.843908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56584436
• LogD (pH = 7.4): 0.68129593
• Log P: 0.68300307
• 摩尔折射率: 91.7555 cm^3
• 极化性: 34.151455 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5