3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 333979
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C22H26FN3O2/c1-14-9-15(2)24-21(27)20(14)22(28)26-12-17-5-8-19(26)13-25(11-17)10-16-3-6-18(23)7-4-16/h3-4,6-7,9,17,19H,5,8,10-13H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
• InChIKey: HCZKOKJCSKMQIU-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.03433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5390547
• LogD (pH = 7.4): 1.229634
• Log P: 1.9743292
• 摩尔折射率: 108.5368 cm^3
• 极化性: 40.726128 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: 1.94
• LOG S: -3.65
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3