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

• ChemBase编号: 833070
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: N1(c2nc(ccn2)N)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccc(n1)N
• InChI: InChI=1S/C19H21F2N5/c20-13-7-12(8-14(21)9-13)15-10-26(19-23-4-1-16(22)24-19)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+/m0/s1
• InChIKey: HIMNXTJJOHBJEW-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(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: 2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-amine
• 别名: 2-[(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): 0.23336002
• LogD (pH = 7.4): 2.4109557
• Log P: 2.824479
• 摩尔折射率: 97.5919 cm^3
• 极化性: 35.61154 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: 3.81
• LOG S: -4.05
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2