N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 335053
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C19H24N4O3/c24-17-11-23(19(26)22-17)14-7-5-12(6-8-14)18(25)21-16-10-9-15(16)20-13-3-1-2-4-13/h5-8,13,15-16,20H,1-4,9-11H2,(H,21,25)(H,22,24,26)/t15-,16+/m1/s1
• InChIKey: NHEBSHURJPSXAL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.002485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1885993
• LogD (pH = 7.4): -1.3792726
• Log P: -0.15255778
• 摩尔折射率: 95.7145 cm^3
• 极化性: 37.032642 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.39
• LOG S: -2.13
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5