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

• ChemBase编号: 201598
• 分子式: C25H37NO4
• 平均质量: 415.56558
• 单一同位素质量: 415.27225867
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(CN(C(=O)C)C)occ1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(C(=O)C)C)C
• InChI: InChI=1S/C25H37NO4/c1-17-8-11-22-24(3,13-7-14-25(22,4)23(28)29-6)20(17)10-9-19-12-15-30-21(19)16-26(5)18(2)27/h12,15,20,22H,1,7-11,13-14,16H2,2-6H3/t20-,22?,24+,25-/m0/s1
• InChIKey: UVYSICYLWPARNT-YUSAPHNTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257508
• PubChem CID: 16399886

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.369433
• LogD (pH = 7.4): 4.369433
• Log P: 4.369433
• 摩尔折射率: 117.4646 cm^3
• 极化性: 46.05912 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds