N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 781516
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C18H28N4O2/c1-4-5-16-11-22(12-17(16)20-14(2)23)18(24)13-21(3)10-15-6-8-19-9-7-15/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: YVNVZKQSYCBYJC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.597319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.217576
• LogD (pH = 7.4): 0.044934012
• Log P: 0.15388854
• 摩尔折射率: 93.7226 cm^3
• 极化性: 36.58242 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.7
• LOG S: -0.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7