(1R,9S)-11-(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 190527
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: n12c([C@@H]3CN(C(=O)c4cc5c(OCCOCCOCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc2c(c1)OCCOCCOCCO2
• InChI: InChI=1S/C24H28N2O6/c27-23-3-1-2-20-19-12-17(15-26(20)23)14-25(16-19)24(28)18-4-5-21-22(13-18)32-11-9-30-7-6-29-8-10-31-21/h1-5,13,17,19H,6-12,14-16H2
• InChIKey: GXFSNEMEHSFARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecine-12-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164246437
• PubChem CID: 1745516

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6034404
• LogD (pH = 7.4): 0.6034446
• Log P: 0.60344464
• 摩尔折射率: 120.2091 cm^3
• 极化性: 45.071808 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 1
• 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