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

• ChemBase编号: 400597
• 分子式: C18H22FN3S
• 平均质量: 331.4507832
• 单一同位素质量: 331.15184694
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1nccs1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccs1
• InChI: InChI=1S/C18H22FN3S/c19-16-4-1-14(2-5-16)9-21-10-15-3-6-17(12-21)22(11-15)13-18-20-7-8-23-18/h1-2,4-5,7-8,15,17H,3,6,9-13H2/t15-,17+/m0/s1
• InChIKey: AJYNRMPTOQYGFV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09062753
• LogD (pH = 7.4): 2.0620363
• Log P: 2.9309826
• 摩尔折射率: 91.8366 cm^3
• 极化性: 35.515884 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.45
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4