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

• ChemBase编号: 501629
• 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(C[C@H]1CC2)Cc1cc(c(cc1)F)Cl)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H19ClFN3OS/c19-16-5-12(1-4-17(16)20)6-22-7-13-2-3-15(9-22)23(18(13)24)8-14-10-25-11-21-14/h1,4-5,10-11,13,15H,2-3,6-9H2/t13-,15+/m0/s1
• InChIKey: RJHLDCRUIZPMSX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4-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): 1.6239535
• LogD (pH = 7.4): 2.798311
• Log P: 2.8837967
• 摩尔折射率: 96.4654 cm^3
• 极化性: 37.17026 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: 2.25
• LOG S: -3.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4