oxalic acid methyl (1S,4aR,5S)-5-(2-{2-[(dimethylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase编号: 195074
• 分子式: C26H39NO7
• 平均质量: 477.59036
• 单一同位素质量: 477.27265259
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN(C)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(C)C)C
• InChI: InChI=1S/C24H37NO3.C2H2O4/c1-17-8-11-21-23(2,13-7-14-24(21,3)22(26)27-6)19(17)10-9-18-12-15-28-20(18)16-25(4)5;3-1(4)2(5)6/h12,15,19,21H,1,7-11,13-14,16H2,2-6H3;(H,3,4)(H,5,6)/t19-,21?,23+,24-;/m0./s1
• InChIKey: LFOVHRTVJZEBIK-CGLQPVKHSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid methyl (1S,4aR,5S)-5-(2-{2-[(dimethylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC传统名: oxalic acid methyl (1S,4aR,5S)-5-(2-{2-[(dimethylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164250984
• PubChem CID: 52993814

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4907053
• LogD (pH = 7.4): 4.2647686
• Log P: 5.1425385
• 摩尔折射率: 113.1934 cm^3
• 极化性: 44.536247 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Rare Derivatives of Natural Compounds