2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 759929
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N[C@H]1CN(C[C@@H]1CCC)c1ccncc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1C(=O)CN(C1=O)C)c1ccncc1
• InChI: InChI=1S/C18H25N5O3/c1-3-4-13-9-22(14-5-7-19-8-6-14)10-15(13)20-16(24)11-23-17(25)12-21(2)18(23)26/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,20,24)/t13-,15-/m0/s1
• InChIKey: QQSQWAYPYAMFEP-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-(3-methyl-2,5-dioxo-1-imidazolidinyl)-N-[(3R*,4S*)-4-propyl-1-(4-pyridinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.636227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0823596
• LogD (pH = 7.4): -0.93567854
• Log P: -0.09939652
• 摩尔折射率: 96.1887 cm^3
• 极化性: 36.72963 Å^3
• 极化表面积: 85.85 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: 0.39
• LOG S: -2.15
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6