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

• ChemBase编号: 364180
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H26FN3O2/c23-18-6-9-20(10-7-18)28-13-3-12-25-14-17-5-8-19(25)16-26(15-17)22(27)21-4-1-2-11-24-21/h1-2,4,6-7,9-11,17,19H,3,5,8,12-16H2/t17-,19-/m1/s1
• InChIKey: COWGVZNKTSGXQE-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0496233
• LogD (pH = 7.4): 1.8236753
• Log P: 2.7033331
• 摩尔折射率: 105.9064 cm^3
• 极化性: 40.685936 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6