(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 345186
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2nc(COC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-28-15-19-3-2-4-21(24-19)22(27)26-13-17-7-10-20(26)14-25(12-17)11-16-5-8-18(23)9-6-16/h2-6,8-9,17,20H,7,10-15H2,1H3/t17-,20+/m0/s1
• InChIKey: LYJBXKLZNKGGSE-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-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): 0.6290654
• LogD (pH = 7.4): 2.2906258
• Log P: 2.6810455
• 摩尔折射率: 106.1463 cm^3
• 极化性: 40.693043 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