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

• ChemBase编号: 445824
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)OCC)Cc1c(onc1C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O3/c1-4-27-20-9-5-17(6-10-20)11-24-12-18-7-8-19(13-24)25(22(18)26)14-21-15(2)23-28-16(21)3/h5-6,9-10,18-19H,4,7-8,11-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: QDMWYBLRSOUWPQ-RBUKOAKNSA-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-ethoxyphenyl)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-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(4-ethoxybenzyl)-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): 0.0660214
• LogD (pH = 7.4): 1.7838178
• Log P: 2.291399
• 摩尔折射率: 109.153 cm^3
• 极化性: 41.6384 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.13
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6