(1S,5R)-3-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 441006
• 分子式: C18H23FN2O2S
• 平均质量: 350.4508232
• 单一同位素质量: 350.14642721
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCSCc3ccc(F)cc3)C[C@@H]1CC2)C
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H23FN2O2S/c1-20-16-7-4-14(18(20)23)10-21(11-16)17(22)8-9-24-12-13-2-5-15(19)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: HVBQSJMUTLTXEC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{3-[(4-fluorobenzyl)thio]propanoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9962736
• LogD (pH = 7.4): 1.9962739
• Log P: 1.996274
• 摩尔折射率: 93.7634 cm^3
• 极化性: 36.130913 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5