(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(pyridazine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 860098
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1nnccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C20H20F2N4O/c21-14-8-13(9-15(22)10-14)16-11-26(20(27)17-2-1-5-23-24-17)18-12-3-6-25(7-4-12)19(16)18/h1-2,5,8-10,12,16,18-19H,3-4,6-7,11H2/t16-,18+,19+/m0/s1
• InChIKey: YGQFUQAWVVUBLR-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27112323
• LogD (pH = 7.4): 1.5634001
• Log P: 1.6820284
• 摩尔折射率: 97.7453 cm^3
• 极化性: 36.28369 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2