(1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 522976
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c22-18-4-7-20(8-5-18)27-11-10-24-13-16-3-6-19(24)15-25(14-16)21(26)17-2-1-9-23-12-17/h1-2,4-5,7-9,12,16,19H,3,6,10-11,13-15H2/t16-,19-/m1/s1
• InChIKey: SFNYXJARMUUSOQ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(4-fluorophenoxy)ethyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.045033123
• LogD (pH = 7.4): 1.6937915
• Log P: 2.257523
• 摩尔折射率: 101.413 cm^3
• 极化性: 38.84352 Å^3

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.53