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

• ChemBase编号: 770419
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H20F2N4O2/c21-13-5-12(6-14(22)7-13)16-9-26(20(28)15-8-23-10-24-19(15)27)17-11-1-3-25(4-2-11)18(16)17/h5-8,10-11,16-18H,1-4,9H2,(H,23,24,27)/t16-,17+,18+/m0/s1
• InChIKey: CFLXDJBCZZEJSW-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)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: 8.669054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82666373
• LogD (pH = 7.4): 0.6526492
• Log P: 0.75029254
• 摩尔折射率: 98.0302 cm^3
• 极化性: 37.06002 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: 0.38
• LOG S: -2.34
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2