(1S,6R)-9-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 727888
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H24N2O2S/c1-18(2,22)9-8-15-6-7-16(23-15)12-20-13-4-5-14(20)11-19(3)17(21)10-13/h6-7,13-14,22H,4-5,10-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: NYCOUPLOTKOVLC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.649417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0769515
• LogD (pH = 7.4): 0.5586296
• Log P: 2.0728216
• 摩尔折射率: 90.0915 cm^3
• 极化性: 35.564598 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4