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

• ChemBase编号: 487203
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H23FN4/c20-15-3-1-13(2-4-15)16-11-24(12-17-21-7-8-22-17)18-14-5-9-23(10-6-14)19(16)18/h1-4,7-8,14,16,18-19H,5-6,9-12H2,(H,21,22)/t16-,18+,19+/m0/s1
• InChIKey: IGBZLPMLJDDDQW-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.649582
• LogD (pH = 7.4): 0.39031747
• Log P: 1.9490193
• 摩尔折射率: 92.1472 cm^3
• 极化性: 35.587597 Å^3
• 极化表面积: 35.16 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: 2.0
• LOG S: -2.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3