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

• ChemBase编号: 609250
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@@H]1[C@H](CN(C1)Cc1ccccc1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-2-6-15-10-22(9-14-7-4-3-5-8-14)11-16(15)20-17(24)12-23-13-18(25)21-19(23)26/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,20,24)(H,21,25,26)/t15-,16-/m0/s1
• InChIKey: FHBMRWHNORPLLF-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3301566
• LogD (pH = 7.4): -0.64219993
• Log P: 0.4411468
• 摩尔折射率: 97.563 cm^3
• 极化性: 37.978607 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7