methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 742572
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C26H31N3O5/c1-34-26(33)22(17-9-5-4-6-10-17)28-25(32)21-16-29(19-13-14-19)15-20(23(21)30)24(31)27-18-11-7-2-3-8-12-18/h4-6,9-10,15-16,18-19,22H,2-3,7-8,11-14H2,1H3,(H,27,31)(H,28,32)/t22-/m0/s1
• InChIKey: MAMCFQXUZCIRCA-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridin-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-[({5-[(cycloheptylamino)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.855359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9344625
• LogD (pH = 7.4): 2.9344497
• Log P: 2.9344633
• 摩尔折射率: 126.5355 cm^3
• 极化性: 48.904324 Å^3
• 极化表面积: 104.81 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: 1.94
• LOG S: -7.03
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7