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

• ChemBase编号: 541797
• 分子式: C18H19F2N3OS
• 平均质量: 363.4247664
• 单一同位素质量: 363.12168968
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(cc(c1)F)F)Cc1ncsc1
• Canonical SMILES: Fc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)Cc2ncsc2)cc(c1)F
• InChI: InChI=1S/C18H19F2N3OS/c19-14-3-12(4-15(20)5-14)6-22-7-13-1-2-17(9-22)23(18(13)24)8-16-10-25-11-21-16/h3-5,10-11,13,17H,1-2,6-9H2/t13-,17+/m0/s1
• InChIKey: QRUJSNVZIWVDPX-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-difluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3,5-difluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3,5-difluorobenzyl)-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): 1.0790849
• LogD (pH = 7.4): 2.3197844
• Log P: 2.4224539
• 摩尔折射率: 91.877 cm^3
• 极化性: 34.963547 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: 1.64
• LOG S: -3.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4