N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 347882
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc[nH]1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C16H22N6O3/c23-14(9-22-15(24)5-19-16(22)25)20-12-7-21(6-11(12)10-1-2-10)8-13-17-3-4-18-13/h3-4,10-12H,1-2,5-9H2,(H,17,18)(H,19,25)(H,20,23)/t11-,12+/m1/s1
• InChIKey: OCWRBPTZGVWSQM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.064942
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2799556
• LogD (pH = 7.4): -2.0755188
• Log P: -1.9386263
• 摩尔折射率: 87.9902 cm^3
• 极化性: 34.150814 Å^3
• 极化表面积: 110.43 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: 5
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.64
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 6