methyl (2S)-2-{[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}-3-phenylpropanoate

• ChemBase编号: 633512
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-35-27(34)23(16-19-10-4-2-5-11-19)28-25(32)21-17-30(20-12-6-7-13-20)18-22(24(21)31)26(33)29-14-8-3-9-15-29/h2,4-5,10-11,17-18,20,23H,3,6-9,12-16H2,1H3,(H,28,32)/t23-/m0/s1
• InChIKey: CFYMHFHIIDBGGZ-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-3-yl]formamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridin-3-yl]formamido}-3-phenylpropanoate
• 别名: methyl N-{[1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinyl]carbonyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 12.274802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.942464
• LogD (pH = 7.4): 2.9424596
• Log P: 2.9424646
• 摩尔折射率: 131.916 cm^3
• 极化性: 50.74483 Å^3
• 极化表面积: 96.02 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: 1
• Log P: 1.42
• LOG S: -5.84
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 7