(1R,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 538800
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-28-10-9-25-13-16-5-7-20(25)15-26(14-16)22(27)18-6-8-21(24-12-18)17-3-2-4-19(23)11-17/h2-4,6,8,11-12,16,20H,5,7,9-10,13-15H2,1H3/t16-,20-/m1/s1
• InChIKey: LZYRXBQJHWARPT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}-6-(2-methoxyethyl)-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): 0.016461564
• LogD (pH = 7.4): 1.790111
• Log P: 2.5995736
• 摩尔折射率: 106.6685 cm^3
• 极化性: 42.03817 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5