(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 650954
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)OC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H25N3O4/c1-13-19(14(2)28-22-13)12-24-17-7-4-16(21(24)26)10-23(11-17)20(25)15-5-8-18(27-3)9-6-15/h5-6,8-9,16-17H,4,7,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: VKVONAQCWJOEQF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2911439
• LogD (pH = 7.4): 1.2911862
• Log P: 1.2911867
• 摩尔折射率: 104.7335 cm^3
• 极化性: 39.307587 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.99
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4