N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 455944
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C[C@H](NC(=O)CO)[C@H](C1)CCC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-5-14-10-21(11-15(14)19-17(23)12-22)9-13-6-7-16(18-8-13)20(2)3/h6-8,14-15,22H,4-5,9-12H2,1-3H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: XWXRAJPCZUUOFT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-((3R*,4S*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-propyl-3-pyrrolidinyl)-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.480333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6056885
• LogD (pH = 7.4): 0.18255006
• Log P: 0.92074907
• 摩尔折射率: 92.4667 cm^3
• 极化性: 35.291687 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.44
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7