5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 409761
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H21FN4O2/c21-14-3-1-12(2-4-14)16-10-25(20(27)15-9-22-11-23-19(15)26)17-13-5-7-24(8-6-13)18(16)17/h1-4,9,11,13,16-18H,5-8,10H2,(H,22,23,26)/t16-,17+,18+/m0/s1
• InChIKey: OTKWGNXFTQKCME-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.196714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8634992
• LogD (pH = 7.4): -0.09592926
• Log P: 0.49342847
• 摩尔折射率: 97.8138 cm^3
• 极化性: 37.3215 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2