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

• ChemBase编号: 567485
• 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(Cc3c(cc(cc3)F)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H19F2N3OS/c19-14-3-1-12(17(20)5-14)6-22-7-13-2-4-16(9-22)23(18(13)24)8-15-10-25-11-21-15/h1,3,5,10-11,13,16H,2,4,6-9H2/t13-,16+/m0/s1
• InChIKey: PAAHRBZRKVGGBK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,4-difluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2,4-difluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,4-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): 1.2114497
• LogD (pH = 7.4): 2.3458333
• Log P: 2.4224539
• 摩尔折射率: 91.877 cm^3
• 极化性: 34.963432 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