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

• ChemBase编号: 402525
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-2-18-16(11-23-24-18)21(27)26-12-17(13-3-5-15(22)6-4-13)20-19(26)14-7-9-25(20)10-8-14/h3-6,11,14,17,19-20H,2,7-10,12H2,1H3,(H,23,24)/t17-,19+,20+/m0/s1
• InChIKey: LARFCNBFSAOFBH-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.49928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10348372
• LogD (pH = 7.4): 1.8558311
• Log P: 2.4870086
• 摩尔折射率: 103.1003 cm^3
• 极化性: 38.752846 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: 2.53
• LOG S: -4.05
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3