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

• ChemBase编号: 194423
• 分子式: C26H39NO3
• 平均质量: 413.59276
• 单一同位素质量: 413.29299411
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCCC1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCCC1)C
• InChI: InChI=1S/C26H39NO3/c1-19-8-11-23-25(2,13-7-14-26(23,3)24(28)29-4)21(19)10-9-20-12-17-30-22(20)18-27-15-5-6-16-27/h12,17,21,23H,1,5-11,13-16,18H2,2-4H3/t21-,23?,25+,26-/m0/s1
• InChIKey: UNUUCKOLQOHQFO-RFUSGTGQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250333
• PubChem CID: 16398317

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.407754
• LogD (pH = 7.4): 4.0499053
• Log P: 5.548336
• 摩尔折射率: 120.7344 cm^3
• 极化性: 47.491276 Å^3
• 极化表面积: 42.68 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

• 分类: Rare Derivatives of Natural Compounds