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

• ChemBase编号: 194525
• 分子式: C26H39NO4
• 平均质量: 429.59216
• 单一同位素质量: 429.28790873
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCOCC1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCOCC1)C
• InChI: InChI=1S/C26H39NO4/c1-19-6-9-23-25(2,11-5-12-26(23,3)24(28)29-4)21(19)8-7-20-10-15-31-22(20)18-27-13-16-30-17-14-27/h10,15,21,23H,1,5-9,11-14,16-18H2,2-4H3/t21-,23?,25+,26-/m0/s1
• InChIKey: NEHOOTOVVLNUDJ-RFUSGTGQSA-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-(morpholin-4-ylmethyl)furan-3-yl]ethyl}-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-{2-[2-(morpholin-4-ylmethyl)furan-3-yl]ethyl}-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164250435
• PubChem CID: 15454445

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8100655
• LogD (pH = 7.4): 4.862718
• Log P: 4.9240384
• 摩尔折射率: 122.2679 cm^3
• 极化性: 48.180607 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7
• 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