(1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 823452
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(=O)[C@H]2CN(Cc3c(cc4c(c3)CCC4)OCC)C[C@@H](N1)CC2
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H26N2O2/c1-2-23-18-9-14-5-3-4-13(14)8-16(18)11-21-10-15-6-7-17(12-21)20-19(15)22/h8-9,15,17H,2-7,10-12H2,1H3,(H,20,22)/t15-,17+/m1/s1
• InChIKey: TYUPNZKZHGBRPQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.39763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15326342
• LogD (pH = 7.4): 1.6094863
• Log P: 2.6554585
• 摩尔折射率: 91.3417 cm^3
• 极化性: 35.331963 Å^3
• 极化表面积: 41.57 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: 2.09
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4