(1S,5R)-3-[2-(4-fluorophenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 597417
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H20FN3O2S/c20-15-4-1-13(2-5-15)7-18(24)22-8-14-3-6-17(10-22)23(19(14)25)9-16-11-26-12-21-16/h1-2,4-5,11-12,14,17H,3,6-10H2/t14-,17+/m0/s1
• InChIKey: GDUBSHHRIMGXMR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-fluorophenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-fluorophenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-fluorophenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6163695
• LogD (pH = 7.4): 1.6165113
• Log P: 1.6165131
• 摩尔折射率: 96.0411 cm^3
• 极化性: 36.80332 Å^3
• 极化表面积: 53.51 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: 1.13
• LOG S: -2.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4