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

• ChemBase编号: 661623
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C24H35N3O5/c1-4-16(2)20(24(31)32-3)25-22(29)18-14-27(17-10-6-7-11-17)15-19(21(18)28)23(30)26-12-8-5-9-13-26/h14-17,20H,4-13H2,1-3H3,(H,25,29)/t16-,20-/m0/s1
• InChIKey: XOQMLIKPBVGMJY-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6182015
• LogD (pH = 7.4): 2.618198
• Log P: 2.6182022
• 摩尔折射率: 120.8936 cm^3
• 极化性: 46.69661 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: 1.45
• LOG S: -5.54
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6