2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 188655
• 分子式: C27H41NO5S
• 平均质量: 491.68314
• 单一同位素质量: 491.27054442
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C(=O)O)CCSC)C
• Canonical SMILES: CSCCC(C(=O)O)NCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC
• InChI: InChI=1S/C27H41NO5S/c1-18-7-10-23-26(2,13-6-14-27(23,3)25(31)32-4)20(18)9-8-19-11-15-33-22(19)17-28-21(24(29)30)12-16-34-5/h11,15,20-21,23,28H,1,6-10,12-14,16-17H2,2-5H3,(H,29,30)/t20-,21?,23?,26+,27-/m0/s1
• InChIKey: LVEZIJYFNHXBKG-WDCKYTKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164244565
• PubChem CID: 16397158

理论计算性质

• Acid pKa: 3.444882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1133614
• LogD (pH = 7.4): 2.8273373
• Log P: 3.1101165
• 摩尔折射率: 135.5659 cm^3
• 极化性: 53.637894 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 12
• 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