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

• ChemBase编号: 826222
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C22H26FN3O2/c1-15-3-10-20(21(27)24(15)2)22(28)26-13-17-6-9-19(26)14-25(12-17)11-16-4-7-18(23)8-5-16/h3-5,7-8,10,17,19H,6,9,11-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BYIMXDMKQWMMRS-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]-1,6-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]-1,6-dimethylpyridin-2-one
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5587575
• LogD (pH = 7.4): 1.2100174
• Log P: 1.9546441
• 摩尔折射率: 109.1515 cm^3
• 极化性: 40.726128 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.45
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3