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

• ChemBase编号: 825808
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cnc(cc1)N
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H23FN4O/c22-16-4-1-13(2-5-16)17-12-26(21(27)15-3-6-18(23)24-11-15)19-14-7-9-25(10-8-14)20(17)19/h1-6,11,14,17,19-20H,7-10,12H2,(H2,23,24)/t17-,19+,20+/m0/s1
• InChIKey: MKEVGWBLMFDUFL-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-amine
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6499653
• LogD (pH = 7.4): 1.2273886
• Log P: 1.8987777
• 摩尔折射率: 103.0515 cm^3
• 极化性: 38.573196 Å^3
• 极化表面积: 62.46 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: 2.26
• LOG S: -3.8
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2