N-cyclooctyl-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide

• ChemBase编号: 583535
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1C(=O)CC[C@H]1CN(CC(=O)NC1CCCCCCC1)Cc1ccncc1
• Canonical SMILES: O=C(NC1CCCCCCC1)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H32N4O2/c26-20-9-8-19(24-20)15-25(14-17-10-12-22-13-11-17)16-21(27)23-18-6-4-2-1-3-5-7-18/h10-13,18-19H,1-9,14-16H2,(H,23,27)(H,24,26)/t19-/m0/s1
• InChIKey: UMJMPTXPLMZKLV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide
• IUPAC传统名: N-cyclooctyl-2-({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino)acetamide
• 别名: N-cyclooctyl-2-[{[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.1596575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5472397
• LogD (pH = 7.4): 1.5371462
• Log P: 1.5887276
• 摩尔折射率: 105.4226 cm^3
• 极化性: 41.377056 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.49
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7