(1R,5S,8R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 315283
• 分子式: C16H25NOS
• 平均质量: 279.4408
• 单一同位素质量: 279.16568543
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O)C
• InChI: InChI=1S/C16H25NOS/c1-11(2)7-14-5-6-15(19-14)10-17-8-12-3-4-13(9-17)16(12)18/h5-6,11-13,16,18H,3-4,7-10H2,1-2H3/t12-,13+,16+
• InChIKey: OWLDXYFFSYOASU-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-[(5-isobutyl-2-thienyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19235936
• LogD (pH = 7.4): 1.7084771
• Log P: 3.462522
• 摩尔折射率: 80.9754 cm^3
• 极化性: 31.682014 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.69
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4