2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 402608
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(CN2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-21-16(18(25)22(2)19(21)26)11-17(24)20-12-14-6-5-7-15(10-14)13-23-8-3-4-9-23/h5-7,10,16H,3-4,8-9,11-13H2,1-2H3,(H,20,24)
• InChIKey: QQMDVBHOHYPDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(1-pyrrolidinylmethyl)benzyl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.9030285
• LogD (pH = 7.4): -1.456662
• Log P: 0.4124848
• 摩尔折射率: 98.784 cm^3
• 极化性: 37.973747 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.18875
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: -0.83
• LOG S: -2.42
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1