(1R,3S,5S)-8-{2-[(1R,3R,5S)-3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

• ChemBase编号: 205049
• 分子式: C34H44N2O8
• 平均质量: 608.72176
• 单一同位素质量: 608.30976638
• SMILES: N1([C@H]2C[C@H](OC(=O)c3cc(c(cc3)OC)OC)C[C@@H]1CC2)CCN1[C@@H]2C[C@@H](OC(=O)c3cc(c(cc3)OC)OC)C[C@H]1CC2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C34H44N2O8/c1-39-29-11-5-21(15-31(29)41-3)33(37)43-27-17-23-7-8-24(18-27)35(23)13-14-36-25-9-10-26(36)20-28(19-25)44-34(38)22-6-12-30(40-2)32(16-22)42-4/h5-6,11-12,15-16,23-28H,7-10,13-14,17-20H2,1-4H3/t23-,24+,25-,26+,27+,28+
• InChIKey: KOCZJZLYLZKBJT-PLGSKLNOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{2-[(1R,3R,5S)-3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
• IUPAC传统名: (1R,3S,5S)-8-{2-[(1R,3R,5S)-3-(3,4-dimethoxybenzoyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164260959
• PubChem CID: 12303890

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.1059995
• LogD (pH = 7.4): 1.7494367
• Log P: 4.255511
• 摩尔折射率: 164.7154 cm^3
• 极化性: 64.78131 Å^3
• 极化表面积: 96.0 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds