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

• ChemBase编号: 665136
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccc(F)cc1)Cc1ncsc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22FN3O2S/c20-15-2-5-18(6-3-15)25-8-7-22-9-14-1-4-17(11-22)23(19(14)24)10-16-12-26-13-21-16/h2-3,5-6,12-14,17H,1,4,7-11H2/t14-,17+/m0/s1
• InChIKey: RAVZUTFOTKFJHO-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-fluorophenoxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(4-fluorophenoxy)ethyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03042932
• LogD (pH = 7.4): 1.6885653
• Log P: 2.1993287
• 摩尔折射率: 97.6002 cm^3
• 极化性: 37.774693 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6