(1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-N,1,4a-trimethyl-6-methylidene-decahydronaphthalene-1-carboxamide

• ChemBase编号: 191724
• 分子式: C26H42N2O2
• 平均质量: 414.62388
• 单一同位素质量: 414.32462859
• SMILES: [C@@]12(C([C@@](C(=O)NC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)NC)CC
• InChI: InChI=1S/C26H42N2O2/c1-7-28(8-2)18-22-20(14-17-30-22)11-12-21-19(3)10-13-23-25(21,4)15-9-16-26(23,5)24(29)27-6/h14,17,21,23H,3,7-13,15-16,18H2,1-2,4-6H3,(H,27,29)/t21-,23?,25+,26-/m0/s1
• InChIKey: HDKCEXUWUBHFTM-RFUSGTGQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247634
• PubChem CID: 16397717

理论计算性质

• Acid pKa: 15.652711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0602553
• LogD (pH = 7.4): 3.7465086
• Log P: 5.126994
• 摩尔折射率: 124.6404 cm^3
• 极化性: 48.672928 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8
• 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