(1R,3S,5S)-8-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 748473
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2oc(c(c2)CN(CC)CC)CC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O)CC
• InChI: InChI=1S/C19H30N2O3/c1-4-17-13(12-20(5-2)6-3)9-18(24-17)19(23)21-14-7-8-15(21)11-16(22)10-14/h9,14-16,22H,4-8,10-12H2,1-3H3/t14-,15+,16+
• InChIKey: ZDCPWSDJZPCVPA-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0828301
• LogD (pH = 7.4): 0.69130176
• Log P: 1.5519725
• 摩尔折射率: 95.64 cm^3
• 极化性: 36.429226 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.56
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6