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

• ChemBase编号: 674444
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1(C(=O)c2n[nH]c3c2CCC3)[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)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H25FN4O/c23-15-6-4-13(5-7-15)17-12-27(20-14-8-10-26(11-9-14)21(17)20)22(28)19-16-2-1-3-18(16)24-25-19/h4-7,14,17,20-21H,1-3,8-12H2,(H,24,25)/t17-,20+,21+/m0/s1
• InChIKey: OUUOYTRBKWFQRI-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 13.918579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4907622
• LogD (pH = 7.4): 2.2315185
• Log P: 2.812732
• 摩尔折射率: 106.4226 cm^3
• 极化性: 39.796764 Å^3
• 极化表面积: 52.23 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: 2.04
• LOG S: -3.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2