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

• ChemBase编号: 188726
• 分子式: C25H39NO3
• 平均质量: 401.58206
• 单一同位素质量: 401.29299411
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNC(C)C)C
• InChI: InChI=1S/C25H39NO3/c1-17(2)26-16-21-19(12-15-29-21)9-10-20-18(3)8-11-22-24(20,4)13-7-14-25(22,5)23(27)28-6/h12,15,17,20,22,26H,3,7-11,13-14,16H2,1-2,4-6H3/t20-,22?,24+,25-/m0/s1
• InChIKey: LCUKMHPCBNPUCR-YUSAPHNTSA-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-{[(propan-2-yl)amino]methyl}furan-3-yl)ethyl]-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-5-(2-{2-[(isopropylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164244636
• PubChem CID: 16397173

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.674655
• LogD (pH = 7.4): 4.320326
• Log P: 5.5328736
• 摩尔折射率: 117.0661 cm^3
• 极化性: 46.379524 Å^3
• 极化表面积: 51.47 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

• 分类: Rare Derivatives of Natural Compounds