(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 321715
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(c(c(cc3)C)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1c(C)ccc(c1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27F2N3O/c1-13-4-6-17(21(23)20(13)22)10-26-9-16-5-7-18(26)11-25(8-16)12-19-14(2)24-27-15(19)3/h4,6,16,18H,5,7-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WZANNAUSSJVGRB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-difluoro-4-methylbenzyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4895074
• LogD (pH = 7.4): 2.2035444
• Log P: 3.5506237
• 摩尔折射率: 103.742 cm^3
• 极化性: 38.697784 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.34
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4