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

• ChemBase编号: 586393
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@H](CN(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1NC(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-20-8-13(11-3-5-12(25-2)6-4-11)14(9-20)19-15(22)10-21-16(23)7-18-17(21)24/h3-6,13-14H,7-10H2,1-2H3,(H,18,24)(H,19,22)/t13-,14+/m1/s1
• InChIKey: POQSVZOHBONYET-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.114222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.396446
• LogD (pH = 7.4): -1.6301659
• Log P: -0.909525
• 摩尔折射率: 90.3066 cm^3
• 极化性: 35.0154 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.78
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5