1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 645878
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CN(c3ccccc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-24(20-10-6-3-7-11-20)17-22(27)26-15-18-12-13-21(26)16-25(14-18)23(28)19-8-4-2-5-9-19/h2-11,18,21H,12-17H2,1H3/t18-,21+/m0/s1
• InChIKey: RWAGAZFPUGPSFP-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: N-{2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.54164
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6979563
• LogD (pH = 7.4): 2.697957
• Log P: 2.697957
• 摩尔折射率: 111.0 cm^3
• 极化性: 42.061222 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.35
• LOG S: -3.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4