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

• ChemBase编号: 666336
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C20H23FN4O/c1-14-8-23-19(9-22-14)20(26)25-12-16-4-7-18(25)13-24(11-16)10-15-2-5-17(21)6-3-15/h2-3,5-6,8-9,16,18H,4,7,10-13H2,1H3/t16-,18+/m0/s1
• InChIKey: ZLENGEWYDFPXMD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(5-methyl-2-pyrazinyl)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): -0.5413981
• LogD (pH = 7.4): 1.163207
• Log P: 1.6374947
• 摩尔折射率: 97.536 cm^3
• 极化性: 37.200695 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3