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

• ChemBase编号: 651853
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C)C[C@H](NC(=O)CN(Cc2cnccc2)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN(Cc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C18H28N4O2/c1-4-6-16-11-22(14(2)23)12-17(16)20-18(24)13-21(3)10-15-7-5-8-19-9-15/h5,7-9,16-17H,4,6,10-13H2,1-3H3,(H,20,24)/t16-,17-/m0/s1
• InChIKey: NJJICGCOBRPYKM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.303358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0534288
• LogD (pH = 7.4): 0.077929474
• Log P: 0.15388854
• 摩尔折射率: 93.7226 cm^3
• 极化性: 36.582676 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: 0.83
• LOG S: -1.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7