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

• ChemBase编号: 848421
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H28FN3O/c1-15-9-24-21(16(2)22(15)27)14-26-12-18-5-8-20(26)13-25(11-18)10-17-3-6-19(23)7-4-17/h3-4,6-7,9,18,20H,5,8,10-14H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
• InChIKey: LUAFDMRNXFJDBJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-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: 13.8376465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36569816
• LogD (pH = 7.4): 2.1572497
• Log P: 3.2131426
• 摩尔折射率: 108.1207 cm^3
• 极化性: 41.03186 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.21
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4