1-[(1R,5R)-6-{[3-(benzyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 846281
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18(26)24-14-21-10-11-22(16-24)25(15-21)13-20-8-5-9-23(12-20)27-17-19-6-3-2-4-7-19/h2-9,12,21-22H,10-11,13-17H2,1H3/t21-,22+/m0/s1
• InChIKey: AWAHDJJCMNOOLG-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[3-(benzyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[3-(benzyloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[3-(benzyloxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49219832
• LogD (pH = 7.4): 2.2663264
• Log P: 3.1255445
• 摩尔折射率: 107.8192 cm^3
• 极化性: 42.14047 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5