N-[4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl}piperidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 333153
• 分子式: C27H39N5O4
• 平均质量: 497.62966
• 单一同位素质量: 497.30020475
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(NC(=O)C)cc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H39N5O4/c1-4-14-27(25(35)32(26(36)29-27)18-13-23-6-5-15-30(23)3)21-11-16-31(17-12-21)24(34)20-7-9-22(10-8-20)28-19(2)33/h7-10,21,23H,4-6,11-18H2,1-3H3,(H,28,33)(H,29,36)
• InChIKey: PAEQTAVIWQFAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl}piperidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[4-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-4-propylimidazolidin-4-yl}piperidine-1-carbonyl)phenyl]acetamide
• 别名: N-{4-[(4-{1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-2,5-dioxo-4-propyl-4-imidazolidinyl}-1-piperidinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.54878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.457105
• LogD (pH = 7.4): 0.1437236
• Log P: 1.7356236
• 摩尔折射率: 139.6959 cm^3
• 极化性: 52.971394 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -5.2
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 6