(2R,3R,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 379313
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1(C(=O)c2cc(n[nH]2)C2CC2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H25FN4O/c23-16-5-3-13(4-6-16)17-12-27(20-15-7-9-26(10-8-15)21(17)20)22(28)19-11-18(24-25-19)14-1-2-14/h3-6,11,14-15,17,20-21H,1-2,7-10,12H2,(H,24,25)/t17-,20+,21+/m0/s1
• InChIKey: IOYAFLHPQUELOU-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.688945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09086812
• LogD (pH = 7.4): 1.8430165
• Log P: 2.3709893
• 摩尔折射率: 105.7501 cm^3
• 极化性: 39.86907 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: 1.97
• LOG S: -3.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3