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

• ChemBase编号: 791793
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(O)ccc1)Cc1c(onc1C)C
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O3/c1-13-19(14(2)26-21-13)12-23-17-7-6-16(20(23)25)10-22(11-17)9-15-4-3-5-18(24)8-15/h3-5,8,16-17,24H,6-7,9-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: JRMGAFVGDLYEPF-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-[(3-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(3-hydroxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.423649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20435639
• LogD (pH = 7.4): 1.4287152
• Log P: 1.65116
• 摩尔折射率: 99.9221 cm^3
• 极化性: 37.890457 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.32
• LOG S: -2.34
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4