6-[(2S,4R)-4-amino-2-(diethylcarbamoyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 718605
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1ncc(C(=O)N(C)C)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1ccc(cn1)C(=O)N(C)C)N)CC
• InChI: InChI=1S/C17H27N5O2/c1-5-21(6-2)17(24)14-9-13(18)11-22(14)15-8-7-12(10-19-15)16(23)20(3)4/h7-8,10,13-14H,5-6,9,11,18H2,1-4H3/t13-,14+/m1/s1
• InChIKey: FYTXMUDYTUJXCC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S,4R)-4-amino-2-(diethylcarbamoyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(2S,4R)-4-amino-2-(diethylcarbamoyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{(2S,4R)-4-amino-2-[(diethylamino)carbonyl]pyrrolidin-1-yl}-N,N-dimethylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.456278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0484552
• LogD (pH = 7.4): -2.1953824
• Log P: -0.048749715
• 摩尔折射率: 94.9741 cm^3
• 极化性: 35.679493 Å^3
• 极化表面积: 82.77 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: 4
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.72
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5