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

• ChemBase编号: 569285
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-10-15(3-5-19(20)22)11-24-12-16-2-4-18(24)14-25(13-16)21(26)17-6-8-23-9-7-17/h3,5-10,16,18H,2,4,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: YERSLXZVYNYRKJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-3-isonicotinoyl-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): 0.40999517
• LogD (pH = 7.4): 1.9399703
• Log P: 2.1802754
• 摩尔折射率: 101.9366 cm^3
• 极化性: 38.83885 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: 1.28
• LOG S: -2.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4