N-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 687966
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-4-6-19-13-25(14-20(19)24-16(3)26)12-17-10-22-21(23-11-17)18-8-5-7-15(2)9-18/h5,7-11,19-20H,4,6,12-14H2,1-3H3,(H,24,26)/t19-,20-/m1/s1
• InChIKey: CZIWBZLYFGDEKB-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.541415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67831576
• LogD (pH = 7.4): 2.4578018
• Log P: 3.190449
• 摩尔折射率: 115.2959 cm^3
• 极化性: 41.013924 Å^3
• 极化表面积: 58.12 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: 2.75
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6