(3aR,5R,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 193524
• 分子式: C23H37NO6
• 平均质量: 423.54298
• 单一同位素质量: 423.26208791
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCC2(CC1)OCCO2
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCC2(CC1)OCCO2)C
• InChI: InChI=1S/C23H37NO6/c1-20-5-4-6-21(2,27-3)23(20,26)13-16-17(19(25)30-18(16)14-20)15-24-9-7-22(8-10-24)28-11-12-29-22/h16-18,26H,4-15H2,1-3H3/t16-,17?,18-,20-,21-,23?/m1/s1
• InChIKey: NWQKPLHTFSPSHT-SPFCUSKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164249434
• PubChem CID: 16398127

理论计算性质

• Acid pKa: 13.3539915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1278019
• LogD (pH = 7.4): 0.4789708
• Log P: 2.058213
• 摩尔折射率: 109.7462 cm^3
• 极化性: 44.484013 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 3
• 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