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

• ChemBase编号: 430350
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N5/c20-13-5-12(6-14(21)7-13)15-9-26(17-8-16(22)23-10-24-17)18-11-1-3-25(4-2-11)19(15)18/h5-8,10-11,15,18-19H,1-4,9H2,(H2,22,23,24)/t15-,18+,19+/m0/s1
• InChIKey: RAEDGQHOSFRSII-KFKAGJAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44547862
• LogD (pH = 7.4): 2.2081923
• Log P: 2.7401507
• 摩尔折射率: 97.9594 cm^3
• 极化性: 35.60745 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: 2.73
• LOG S: -3.13
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2