2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 573477
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)CC(=O)Nc1ncc(cc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)CC(=O)Nc1ccc(cn1)C
• InChI: InChI=1S/C17H28N4O/c1-5-6-14-10-21(11-15(14)20(3)4)12-17(22)19-16-8-7-13(2)9-18-16/h7-9,14-15H,5-6,10-12H2,1-4H3,(H,18,19,22)/t14-,15-/m1/s1
• InChIKey: ITNXHFVEZYHSHO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-N-(5-methyl-2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.949553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0552232
• LogD (pH = 7.4): 0.3216809
• Log P: 2.3279684
• 摩尔折射率: 91.7519 cm^3
• 极化性: 34.977863 Å^3
• 极化表面积: 48.47 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: 2.77
• LOG S: -3.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6