N-(cyclobutylmethyl)-2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 610396
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC1CCC1)c1ccccc1)CCn1cncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)CCn1ccnc1)c1ccccc1
• InChI: InChI=1S/C27H34N4O4/c32-24(30(18-21-6-4-7-21)19-23-10-5-15-35-23)16-27(22-8-2-1-3-9-22)17-25(33)31(26(27)34)14-13-29-12-11-28-20-29/h1-3,8-9,11-12,20-21,23H,4-7,10,13-19H2
• InChIKey: XXXBKMCBNYHZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-{1-[2-(imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenyl-3-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.594305
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2467058
• LogD (pH = 7.4): 1.7110455
• Log P: 1.7784073
• 摩尔折射率: 130.9688 cm^3
• 极化性: 50.89727 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.5
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 10