1,4-bis(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (1R,4R)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

• ChemBase编号: 206096
• 分子式: C34H38N2O6
• 平均质量: 570.67532
• 单一同位素质量: 570.27298695
• SMILES: [C@@H]12[C@@H](O1)[C@@H]1N([C@H]2CC(C1)OC(=O)[C@H]1c2c([C@@](C(=O)OC3C[C@@H]4[C@H]5[C@H](O5)[C@@H](N4C)C3)(CC1)c1ccccc1)cccc2)C
• Canonical SMILES: CN1[C@@H]2CC(C[C@H]1[C@@H]1[C@H]2O1)OC(=O)[C@@H]1CC[C@@](c2c1cccc2)(C(=O)OC1C[C@@H]2[C@H]3[C@@H]([C@H](C1)N2C)O3)c1ccccc1
• InChI: InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3/t19?,20?,22-,24-,25+,26-,27+,28-,29+,30-,31+,34-/m1/s1
• InChIKey: DZKBRKKSFHBYIN-BHHLKMBKSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (1R,4R)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
• IUPAC传统名: 1,4-bis(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (1R,4R)-1-phenyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylate

登记号

• PubChem SID: 164262006
• PubChem CID: 16401522

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6749468
• LogD (pH = 7.4): 3.3387814
• Log P: 3.6042933
• 摩尔折射率: 152.5085 cm^3
• 极化性: 61.302967 Å^3
• 极化表面积: 80.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds