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

• ChemBase编号: 670377
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(C)cccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-6-4-5-7-18(13)21(26)23-10-16-8-9-17(11-23)24(20(16)25)12-19-14(2)22-27-15(19)3/h4-7,16-17H,8-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ZYXFXOGDLMEKPZ-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-(2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-methylbenzoyl)-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): 1.9622365
• LogD (pH = 7.4): 1.9622788
• Log P: 1.9622794
• 摩尔折射率: 103.3115 cm^3
• 极化性: 38.530712 Å^3
• 极化表面积: 66.65 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: 1.09
• LOG S: -2.81
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3