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

• ChemBase编号: 188892
• 分子式: C26H39NO5
• 平均质量: 445.59156
• 单一同位素质量: 445.28282335
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C(=O)OC)C)C
• Canonical SMILES: COC(=O)C(NCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC)C
• InChI: InChI=1S/C26H39NO5/c1-17-8-11-22-25(3,13-7-14-26(22,4)24(29)31-6)20(17)10-9-19-12-15-32-21(19)16-27-18(2)23(28)30-5/h12,15,18,20,22,27H,1,7-11,13-14,16H2,2-6H3/t18?,20-,22?,25+,26-/m0/s1
• InChIKey: DCXYEWBJSCNEGI-UTNZOAFBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244802
• PubChem CID: 16397205

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8663573
• LogD (pH = 7.4): 4.95094
• Log P: 4.952132
• 摩尔折射率: 123.2463 cm^3
• 极化性: 48.987316 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds