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

• ChemBase编号: 637804
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-24(21-10-6-3-7-11-21)18-23(27)26-16-20-12-13-22(17-26)25(15-20)14-19-8-4-2-5-9-19/h2-11,20,22H,12-18H2,1H3/t20-,22-/m1/s1
• InChIKey: YFNRMHILCMAFBN-IFMALSPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.573025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42136127
• LogD (pH = 7.4): 2.1621628
• Log P: 3.3413613
• 摩尔折射率: 110.6709 cm^3
• 极化性: 42.62147 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5