(1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 652914
• 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(Cc3c(cc(cc3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-19-7-5-17(20(22)9-19)13-24-11-15-4-6-18(24)14-25(12-15)21(26)16-3-2-8-23-10-16/h2-3,5,7-10,15,18H,4,6,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: CESQZCQRZGPOGM-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-fluoro-4-methoxybenzyl)-3-(3-pyridinylcarbonyl)-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): 0.61551815
• LogD (pH = 7.4): 2.0184433
• Log P: 2.1802754
• 摩尔折射率: 101.9366 cm^3
• 极化性: 38.838947 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4