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

• ChemBase编号: 694588
• 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)CCCOc1ccccc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)CCCOc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-21(17(2)28-23-16)15-25-19-10-9-18(22(25)26)13-24(14-19)11-6-12-27-20-7-4-3-5-8-20/h3-5,7-8,18-19H,6,9-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: KANRPTTVFADGOY-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-(3-phenoxypropyl)-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-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(3-phenoxypropyl)-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): -0.50646687
• LogD (pH = 7.4): 1.2664405
• Log P: 2.0717986
• 摩尔折射率: 108.7462 cm^3
• 极化性: 41.64326 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7