(1S,4aR,5S)-N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxamide

• ChemBase编号: 201117
• 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)NCCCCCCN)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
• Canonical SMILES: NCCCCCCNC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1cocc1)C
• InChI: InChI=1S/C26H42N2O2/c1-20-9-12-23-25(2,22(20)11-10-21-13-18-30-19-21)14-8-15-26(23,3)24(29)28-17-7-5-4-6-16-27/h13,18-19,22-23H,1,4-12,14-17,27H2,2-3H3,(H,28,29)/t22-,23?,25+,26-/m0/s1
• InChIKey: CBPBBJSTPXAZBY-FBBPCMQYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257027
• PubChem CID: 16399784

理论计算性质

• Acid pKa: 15.83467
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1973886
• LogD (pH = 7.4): 2.6172438
• Log P: 5.221456
• 摩尔折射率: 123.3848 cm^3
• 极化性: 48.676544 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 10
• 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