1-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 647350
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cn1c(=O)nccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C21H23FN4O2/c22-16-4-2-14(3-5-16)17-12-26(18(27)13-25-9-1-8-23-21(25)28)19-15-6-10-24(11-7-15)20(17)19/h1-5,8-9,15,17,19-20H,6-7,10-13H2/t17-,19+,20+/m0/s1
• InChIKey: UVQVSKBXUVPROZ-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.178968
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8019613
• LogD (pH = 7.4): -0.029115696
• Log P: 0.77534276
• 摩尔折射率: 102.9404 cm^3
• 极化性: 39.15506 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3