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

• ChemBase编号: 719913
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H23F2N3O2/c1-12-18(13(2)27-23-12)11-24-8-14-3-5-16(10-24)25(9-14)20(26)17-6-4-15(21)7-19(17)22/h4,6-7,14,16H,3,5,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MZTVPJSRYWKLEZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,4-difluorobenzoyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,4-difluorobenzoyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-difluorobenzoyl)-3-[(3,5-dimethylisoxazol-4-yl)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): 0.31416926
• LogD (pH = 7.4): 1.9859967
• Log P: 2.3937979
• 摩尔折射率: 99.0299 cm^3
• 极化性: 36.485138 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.05
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3