(1S,5R)-6-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 584888
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-19(2)8-15-9-20(3,12-19)13-25(15)18(26)17-11-24(23-22-17)10-14-6-4-5-7-16(14)21/h4-7,11,15H,8-10,12-13H2,1-3H3/t15-,20-/m1/s1
• InChIKey: WLEWRRSYKXNHJP-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7824566
• LogD (pH = 7.4): 3.7824566
• Log P: 3.7824566
• 摩尔折射率: 109.2222 cm^3
• 极化性: 37.094597 Å^3
• 极化表面积: 51.02 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: 3.37
• LOG S: -4.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3