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

• ChemBase编号: 402189
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)CC)Cc1c(onc1C)C
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-4-17-5-7-18(8-6-17)11-24-12-19-9-10-20(13-24)25(22(19)26)14-21-15(2)23-27-16(21)3/h5-8,19-20H,4,9-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: LJSZZHMDWQRVOJ-VQTJNVASSA-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-ethylphenyl)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-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(4-ethylbenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5068918
• LogD (pH = 7.4): 2.2779338
• Log P: 3.0502524
• 摩尔折射率: 107.5834 cm^3
• 极化性: 40.879715 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.48
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5