methyl N-[(1E,5R)-5-[(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl]hexylidene]carbamate

• ChemBase编号: 5890
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: O1C(=O)[C@@H](C(=O)C=C1[C@H](C)CCC/C=N/C(=O)OC)C(=O)/C(=C/C=C(\C)/CCC)/C
• Canonical SMILES: CCC/C(=C/C=C(/C(=O)[C@H]1C(=O)OC(=CC1=O)[C@@H](CCC/C=N/C(=O)OC)C)\C)/C
• InChI: InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20+/m1/s1
• InChIKey: LTDLIPXLSBMTFP-HQCMHGIWSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(1E,5R)-5-[(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl]hexylidene]carbamate
• IUPAC传统名: methyl N-[(1E,5R)-5-[(5S)-5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-5H-pyran-2-yl]hexylidene]carbamate
• 别名: methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate

登记号

• PubChem SID: 160969317; 99444737
• PubChem CID: 46937136

理论计算性质

JChem

• Acid pKa: 0.9816562
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4465904
• LogD (pH = 7.4): 2.4450293
• Log P: 4.544198
• 摩尔折射率: 116.4001 cm^3
• 极化性: 44.066162 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.39
• LOG S: -5.38
• 溶解度: 1.73e-03 g/l

详细说明

DrugBank - DB08266

Drug information: experimental