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

• ChemBase编号: 433896
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H21FN4O/c20-14-3-1-12(2-4-14)15-11-24(19(25)16-5-8-21-22-16)17-13-6-9-23(10-7-13)18(15)17/h1-5,8,13,15,17-18H,6-7,9-11H2,(H,21,22)/t15-,17+,18+/m0/s1
• InChIKey: QBDHCAJNDCFEIS-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.294286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28167477
• LogD (pH = 7.4): 1.4586722
• Log P: 2.040953
• 摩尔折射率: 93.5099 cm^3
• 极化性: 35.163383 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: 0.92
• LOG S: -2.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2