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

• ChemBase编号: 353118
• 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)c1nc(ncc1)N
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H21F2N5/c20-13-7-12(8-14(21)9-13)15-10-26(16-1-4-23-19(22)24-16)17-11-2-5-25(6-3-11)18(15)17/h1,4,7-9,11,15,17-18H,2-3,5-6,10H2,(H2,22,23,24)/t15-,17-,18-/m1/s1
• InChIKey: SGCKXHHQIAHYPY-KBAYOESNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• 别名: 4-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-pyrimidinamine

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): -0.31946492
• LogD (pH = 7.4): 2.2071848
• Log P: 2.824479
• 摩尔折射率: 97.5919 cm^3
• 极化性: 35.611362 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: 2.76
• LOG S: -3.15
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2