(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-ethylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 637605
• 分子式: C22H26F2N4
• 平均质量: 384.4654464
• 单一同位素质量: 384.21255329
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cnc(nc1)CC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N4/c1-2-19-25-10-14(11-26-19)12-28-13-17(16-4-3-5-18(23)20(16)24)22-21(28)15-6-8-27(22)9-7-15/h3-5,10-11,15,17,21-22H,2,6-9,12-13H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: JRVRFJHUZGFOPC-MTNREXPMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-ethylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-ethylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55793977
• LogD (pH = 7.4): 2.3683414
• Log P: 3.3781576
• 摩尔折射率: 105.9974 cm^3
• 极化性: 40.25821 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.66
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4