N-[(3S,4R)-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 600878
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H26N4O3/c1-12(2)16-10-22(11-17(16)21-13(3)24)18(25)14-5-4-6-15(9-14)23-8-7-20-19(23)26/h4-6,9,12,16-17H,7-8,10-11H2,1-3H3,(H,20,26)(H,21,24)/t16-,17+/m0/s1
• InChIKey: XRZIPLMKPVKPLD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[3-(2-oxo-1-imidazolidinyl)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.10025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27259606
• LogD (pH = 7.4): 0.27259624
• Log P: 0.27259624
• 摩尔折射率: 98.0393 cm^3
• 极化性: 37.372505 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.28
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4