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

• ChemBase编号: 189155
• 分子式: C27H41NO3
• 平均质量: 427.61934
• 单一同位素质量: 427.30864418
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCCCC1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCCCC1)C
• InChI: InChI=1S/C27H41NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h13,18,22,24H,1,5-12,14-17,19H2,2-4H3/t22-,24?,26+,27-/m0/s1
• InChIKey: FSLAVQGJZYEXIY-CJGRIHGTSA-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-(piperidin-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-(piperidin-1-ylmethyl)furan-3-yl]ethyl}-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164245065
• PubChem CID: 16397263

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9270718
• LogD (pH = 7.4): 4.613741
• Log P: 5.9929047
• 摩尔折射率: 125.3354 cm^3
• 极化性: 49.334545 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