(2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 675689
• 分子式: C21H26F2N4
• 平均质量: 372.4547464
• 单一同位素质量: 372.21255329
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1[nH]nc(c1)CC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4/c1-2-14-10-15(25-24-14)11-27-12-17(16-4-3-5-18(22)19(16)23)21-20(27)13-6-8-26(21)9-7-13/h3-5,10,13,17,20-21H,2,6-9,11-12H2,1H3,(H,24,25)/t17-,20-,21-/m1/s1
• InChIKey: HOEHFUPZRQCJKX-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(5-ethyl-2H-pyrazol-3-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 14.54649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46210468
• LogD (pH = 7.4): 2.2557304
• Log P: 3.193116
• 摩尔折射率: 102.8651 cm^3
• 极化性: 38.85735 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4