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

• ChemBase编号: 493199
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc(OC)ccc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O3/c1-14-20(15(2)27-22-14)13-23-10-16-7-8-18(12-23)24(11-16)21(25)17-5-4-6-19(9-17)26-3/h4-6,9,16,18H,7-8,10-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: KMQLHRGDFJMVRT-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25980225
• LogD (pH = 7.4): 1.4539235
• Log P: 1.9507227
• 摩尔折射率: 105.0603 cm^3
• 极化性: 39.587376 Å^3
• 极化表面积: 58.81 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: 1.98
• LOG S: -3.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4