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

• ChemBase编号: 399234
• 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)cn(c(=O)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H24FN3O2/c1-23-13-17(5-9-20(23)26)21(27)25-12-16-4-8-19(25)14-24(11-16)10-15-2-6-18(22)7-3-15/h2-3,5-7,9,13,16,19H,4,8,10-12,14H2,1H3/t16-,19+/m0/s1
• InChIKey: FLXUPJBISHQCON-QFBILLFUSA-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]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Log P: 1.6003821
• 摩尔折射率: 103.2573 cm^3
• 极化性: 38.88854 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91302097
• LogD (pH = 7.4): 0.85575485

Provided by Chembridge

• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0