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

• ChemBase编号: 478550
• 分子式: C18H19ClFN3OS
• 平均质量: 379.8793632
• 单一同位素质量: 379.09213914
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)F)Cl)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cl
• InChI: InChI=1S/C18H19ClFN3OS/c19-17-4-2-14(20)5-13(17)7-22-6-12-1-3-16(9-22)23(18(12)24)8-15-10-25-11-21-15/h2,4-5,10-12,16H,1,3,6-9H2/t12-,16+/m0/s1
• InChIKey: LFSJIZOYONNCJK-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-5-fluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-chloro-5-fluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-chloro-5-fluorobenzyl)-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): 1.676146
• LogD (pH = 7.4): 2.807755
• Log P: 2.8837967
• 摩尔折射率: 96.4654 cm^3
• 极化性: 37.143944 Å^3
• 极化表面积: 36.44 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: 2.09
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4