N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 367573
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C1(=O)NC(=O)C(N1CC(=O)N[C@H]1CN(C(=O)C)C[C@@H]1CCC)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1C(=O)NC(=O)C1(C)C)C(=O)C
• InChI: InChI=1S/C16H26N4O4/c1-5-6-11-7-19(10(2)21)8-12(11)17-13(22)9-20-15(24)18-14(23)16(20,3)4/h11-12H,5-9H2,1-4H3,(H,17,22)(H,18,23,24)/t11-,12-/m0/s1
• InChIKey: XXZVZVSZHRKDCB-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7681057
• LogD (pH = 7.4): -0.7688682
• Log P: -0.7680959
• 摩尔折射率: 86.4288 cm^3
• 极化性: 33.682766 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.91
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5