2-(3-fluorophenoxy)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 565184
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)COc2cc(F)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H22FN3O2S/c20-15-2-1-3-18(6-15)25-11-19(24)23-8-14-4-5-17(23)10-22(7-14)9-16-12-26-13-21-16/h1-3,6,12-14,17H,4-5,7-11H2/t14-,17+/m0/s1
• InChIKey: FSVIYWHTQQEPLN-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-fluorophenoxy)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540594
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.867866
• LogD (pH = 7.4): 1.9005352
• Log P: 1.9586128
• 摩尔折射率: 97.6081 cm^3
• 极化性: 37.774525 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 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: -3.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5