N-[(1S,2R)-2-carbamoylcyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 433798
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@H](C(=O)N)CCC2)ccc1C
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-10-5-6-11(9-14(10)21-8-7-19-17(21)24)16(23)20-13-4-2-3-12(13)15(18)22/h5-6,9,12-13H,2-4,7-8H2,1H3,(H2,18,22)(H,19,24)(H,20,23)/t12-,13+/m1/s1
• InChIKey: VEAYSLYGKMWTDX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-carbamoylcyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-carbamoylcyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(1S*,2R*)-2-(aminocarbonyl)cyclopentyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.8316
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.30777654
• LogD (pH = 7.4): 0.3077768
• Log P: 0.3077768
• 摩尔折射率: 88.9789 cm^3
• 极化性: 33.63188 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.9
• LOG S: -2.15
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4