1-(2-methyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 360801
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CN3C(=O)CCC3)CC2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-15-4-5-17(13-18(15)25-12-8-22-21(25)28)20(27)23-10-6-16(7-11-23)14-24-9-2-3-19(24)26/h4-5,13,16H,2-3,6-12,14H2,1H3,(H,22,28)
• InChIKey: VALNXAYAWKTMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

Provided by Chembridge

• Log P: -0.58
• LOG S: -2.82
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 106.9899 cm^3
• 极化性: 40.2487 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5463456
• LogD (pH = 7.4): 0.54634583
• Log P: 0.54634583