4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide

• ChemBase编号: 183984
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4cc(c(c(c4)OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N3O6/c1-32-20-10-16(11-21(33-2)25(20)34-3)12-26-22(29)7-8-23(30)27-13-17-9-18(15-27)19-5-4-6-24(31)28(19)14-17/h4-6,10-11,17-18H,7-9,12-15H2,1-3H3,(H,26,29)
• InChIKey: YHRKPNJHVKKMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
• IUPAC传统名: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide

登记号

• PubChem SID: 164239894
• PubChem CID: 1778717

理论计算性质

• Acid pKa: 15.206176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17685732
• LogD (pH = 7.4): -0.17685583
• Log P: -0.17685582
• 摩尔折射率: 128.1086 cm^3
• 极化性: 48.35699 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds