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

• ChemBase编号: 679413
• 分子式: C20H23F2N5
• 平均质量: 371.4269264
• 单一同位素质量: 371.1921522
• SMILES: N1(c2nc(nc(c2)C)N)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H23F2N5/c1-11-9-16(25-20(23)24-11)27-10-14(13-3-2-4-15(21)17(13)22)19-18(27)12-5-7-26(19)8-6-12/h2-4,9,12,14,18-19H,5-8,10H2,1H3,(H2,23,24,25)/t14-,18+,19+/m0/s1
• InChIKey: WOIROTODJMVETP-GDIGMMSISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.014189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9878005
• LogD (pH = 7.4): 1.8517582
• Log P: 2.9558494
• 摩尔折射率: 102.1834 cm^3
• 极化性: 37.366848 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: 3.09
• LOG S: -3.54
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2