(1R,3R,5S)-8-[(1R,3S,5S)-3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

• ChemBase编号: 204779
• 分子式: C33H40N2O9
• 平均质量: 608.6787
• 单一同位素质量: 608.27338087
• SMILES: C(=O)(N1[C@@H]2C[C@H](C[C@H]1CC2)OC(=O)c1cc(c(cc1)OC)OC)N1[C@H]2C[C@@H](C[C@@H]1CC2)OC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3/t21-,22+,23-,24+,25-,26-
• InChIKey: JAXWQXGHHUWAKY-GDXAGGOLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-[(1R,3S,5S)-3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
• IUPAC传统名: (1R,3R,5S)-8-[(1R,3S,5S)-3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164260689
• PubChem CID: 15385407

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.577565
• LogD (pH = 7.4): 3.5775673
• Log P: 3.5775673
• 摩尔折射率: 159.4376 cm^3
• 极化性: 62.289604 Å^3
• 极化表面积: 113.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds