1-[(1R,5R)-6-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 748446
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)CCc1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCc1ccccc1
• InChI: InChI=1S/C17H24N2O/c1-14(20)19-12-16-7-8-17(13-19)18(11-16)10-9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17-/m1/s1
• InChIKey: NKEVFAIHHKFAOV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3078994
• LogD (pH = 7.4): 0.3235936
• Log P: 1.8474039
• 摩尔折射率: 81.4984 cm^3
• 极化性: 31.79591 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3