2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 750696
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-10-23-20(16(2)21(15)26)14-24-11-17-8-9-19(24)13-25(12-17)22(27)18-6-4-3-5-7-18/h3-7,10,17,19H,8-9,11-14H2,1-2H3,(H,23,26)/t17-,19-/m1/s1
• InChIKey: XIOYMQICRZKRJN-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75665784
• LogD (pH = 7.4): 2.2269757
• Log P: 2.4270365
• 摩尔折射率: 108.2334 cm^3
• 极化性: 40.84958 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3