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

• ChemBase编号: 397543
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[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)Cn1cccnc1=O
• InChI: InChI=1S/C20H23FN4O2/c21-17-5-2-15(3-6-17)10-23-11-16-4-7-18(13-23)25(12-16)19(26)14-24-9-1-8-22-20(24)27/h1-3,5-6,8-9,16,18H,4,7,10-14H2/t16-,18+/m0/s1
• InChIKey: SXKCHYYOLPJIQO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.188248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4922218
• LogD (pH = 7.4): 0.27250975
• Log P: 0.98004323
• 摩尔折射率: 100.3762 cm^3
• 极化性: 38.03801 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4