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

• ChemBase编号: 188999
• 分子式: C28H43NO3
• 平均质量: 441.64592
• 单一同位素质量: 441.32429424
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCC(CC1)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCC(CC1)C)C
• InChI: InChI=1S/C28H43NO3/c1-20-11-16-29(17-12-20)19-24-22(13-18-32-24)8-9-23-21(2)7-10-25-27(23,3)14-6-15-28(25,4)26(30)31-5/h13,18,20,23,25H,2,6-12,14-17,19H2,1,3-5H3/t23-,25?,27+,28-/m0/s1
• InChIKey: ZGHHYFNDDMTZKI-GEQJBROBSA-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-[(4-methylpiperidin-1-yl)methyl]furan-3-yl}ethyl)-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-{2-[(4-methylpiperidin-1-yl)methyl]furan-3-yl}ethyl)-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164244909
• PubChem CID: 16397230

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.114301
• LogD (pH = 7.4): 4.73788
• Log P: 6.279924
• 摩尔折射率: 129.884 cm^3
• 极化性: 51.178066 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