(1R,5S)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 585214
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: C1(=O)[C@H]2CN(Cc3sc(cc3)CC(C)C)C[C@@H](N1)CC2
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C16H24N2OS/c1-11(2)7-14-5-6-15(20-14)10-18-8-12-3-4-13(9-18)17-16(12)19/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: JLFRSDRULAPRSG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(5-isobutyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.197267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.054350514
• LogD (pH = 7.4): 1.501287
• Log P: 3.1835349
• 摩尔折射率: 82.8685 cm^3
• 极化性: 32.271896 Å^3
• 极化表面积: 32.34 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: 2.07
• LOG S: -3.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4