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

• ChemBase编号: 188638
• 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)CN1CCCCCC1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCCCCC1)C
• InChI: InChI=1S/C28H43NO3/c1-21-10-13-25-27(2,15-9-16-28(25,3)26(30)31-4)23(21)12-11-22-14-19-32-24(22)20-29-17-7-5-6-8-18-29/h14,19,23,25H,1,5-13,15-18,20H2,2-4H3/t23-,25?,27+,28-/m0/s1
• InChIKey: NRXSHTMQYCWAJB-GEQJBROBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244548
• PubChem CID: 16397155

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.135522
• LogD (pH = 7.4): 4.60484
• Log P: 6.4374733
• 摩尔折射率: 129.9364 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