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

• ChemBase编号: 847028
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1nc(ncc1)N
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H22FN5/c20-14-3-1-12(2-4-14)15-11-25(16-5-8-22-19(21)23-16)17-13-6-9-24(10-7-13)18(15)17/h1-5,8,13,15,17-18H,6-7,9-11H2,(H2,21,22,23)/t15-,17+,18+/m0/s1
• InChIKey: QDRXKBSVEFBGHJ-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.822899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2557282
• LogD (pH = 7.4): 1.3508965
• Log P: 2.6817772
• 摩尔折射率: 97.3755 cm^3
• 极化性: 35.902836 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.95
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2