methyl 3-{[1-(2-methoxyethyl)-4-oxo-5-{[(1-phenylcyclopentyl)methyl]carbamoyl}-1,4-dihydropyridin-3-yl]formamido}propanoate

• ChemBase编号: 667157
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCC(=O)OC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCC(=O)OC
• InChI: InChI=1S/C26H33N3O6/c1-34-15-14-29-16-20(24(32)27-13-10-22(30)35-2)23(31)21(17-29)25(33)28-18-26(11-6-7-12-26)19-8-4-3-5-9-19/h3-5,8-9,16-17H,6-7,10-15,18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: AZOVXJFTQFJDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(2-methoxyethyl)-4-oxo-5-{[(1-phenylcyclopentyl)methyl]carbamoyl}-1,4-dihydropyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(2-methoxyethyl)-4-oxo-5-{[(1-phenylcyclopentyl)methyl]carbamoyl}pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(2-methoxyethyl)-4-oxo-5-({[(1-phenylcyclopentyl)methyl]amino}carbonyl)-1,4-dihydro-3-pyridinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.736304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6601863
• LogD (pH = 7.4): 1.6601866
• Log P: 1.6601866
• 摩尔折射率: 130.7312 cm^3
• 极化性: 50.343575 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.83
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 10