N-[(3S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 661962
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H22N4O5/c1-11(23)20-15-9-21(17(25)10-22-16(24)7-19-18(22)26)8-14(15)12-3-5-13(27-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,19,26)(H,20,23)/t14-,15+/m0/s1
• InChIKey: ZCORFGOPYPGOOB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.861011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6826309
• LogD (pH = 7.4): -1.6826456
• Log P: -1.6826307
• 摩尔折射率: 94.5778 cm^3
• 极化性: 36.597527 Å^3
• 极化表面积: 108.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.69
• 极化表面积: 108.05 Å^2