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

• ChemBase编号: 195069
• 分子式: C32H43NO5
• 平均质量: 521.68752
• 单一同位素质量: 521.31412348
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC
• InChI: InChI=1S/C32H43NO5/c1-22-12-15-28-31(2,17-9-18-32(28,3)30(35)37-5)25(22)14-13-24-16-19-38-27(24)21-33-26(29(34)36-4)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,25-26,28,33H,1,9,12-15,17-18,20-21H2,2-5H3/t25-,26?,28?,31+,32-/m0/s1
• InChIKey: VBZABTLPKKERQO-GZQCABBBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250979
• PubChem CID: 15454454

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.4874234
• LogD (pH = 7.4): 6.6067047
• Log P: 6.6084585
• 摩尔折射率: 147.8653 cm^3
• 极化性: 58.57687 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds