(2R,3R,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 603061
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: N1(C(=O)c2cc(n[nH]2)C2CC2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H24F2N4O/c23-16-3-1-2-14(19(16)24)15-11-28(20-13-6-8-27(9-7-13)21(15)20)22(29)18-10-17(25-26-18)12-4-5-12/h1-3,10,12-13,15,20-21H,4-9,11H2,(H,25,26)/t15-,20+,21+/m0/s1
• InChIKey: DSLODSKRHQULGY-IWMITWMQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1422073
• LogD (pH = 7.4): 2.487844
• Log P: 2.628972
• 摩尔折射率: 105.9665 cm^3
• 极化性: 39.58174 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3