N-ethyl-5-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 623525
• 分子式: C22H28FN5
• 平均质量: 381.4896232
• 单一同位素质量: 381.23287414
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN5/c1-2-24-22-25-11-15(12-26-22)13-28-14-19(16-3-5-18(23)6-4-16)21-20(28)17-7-9-27(21)10-8-17/h3-6,11-12,17,19-21H,2,7-10,13-14H2,1H3,(H,24,25,26)/t19-,20+,21+/m0/s1
• InChIKey: SCVFDURBGIQEPB-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90622
• LogD (pH = 7.4): 0.65127236
• Log P: 2.5791848
• 摩尔折射率: 111.4181 cm^3
• 极化性: 41.805153 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.9
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5