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

• ChemBase编号: 581557
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H21F2N3O/c22-15-3-1-13(2-4-15)17-12-26(21(27)16-5-8-24-11-18(16)23)19-14-6-9-25(10-7-14)20(17)19/h1-5,8,11,14,17,19-20H,6-7,9-10,12H2/t17-,19+,20+/m0/s1
• InChIKey: VQKFWRVXRKYZJE-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.006623539
• LogD (pH = 7.4): 1.7356068
• Log P: 2.275948
• 摩尔折射率: 98.254 cm^3
• 极化性: 37.12663 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.38
• LOG S: -3.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2