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

• ChemBase编号: 495870
• 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)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-9-15(5-7-19(20)22)11-24-12-16-4-6-18(24)14-25(13-16)21(26)17-3-2-8-23-10-17/h2-3,5,7-10,16,18H,4,6,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: OBSSPKUHPFBLDN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-fluoro-3-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): 0.43052527
• LogD (pH = 7.4): 1.9492369
• Log P: 2.1802754
• 摩尔折射率: 101.9366 cm^3
• 极化性: 38.83947 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: 1.38
• LOG S: -3.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4