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

• ChemBase编号: 391437
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H24FN3O2/c1-14-8-20(26)19(9-23-14)21(27)25-12-16-4-7-18(25)13-24(11-16)10-15-2-5-17(22)6-3-15/h2-3,5-6,8-9,16,18H,4,7,10-13H2,1H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: PFUYVENVKDLWDF-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13250013
• LogD (pH = 7.4): 1.7068756
• Log P: 1.9878577
• 摩尔折射率: 103.8259 cm^3
• 极化性: 38.88854 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: 0.93
• LOG S: -2.69
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3