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

• ChemBase编号: 752836
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)CCCOc1ccccc1)C
• InChI: InChI=1S/C22H31N3O2/c1-17-22(18(2)27-23-17)16-24-13-19-9-10-20(15-24)25(14-19)11-6-12-26-21-7-4-3-5-8-21/h3-5,7-8,19-20H,6,9-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: DVSMAPMHWZTEOV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7322149
• LogD (pH = 7.4): 0.89136404
• Log P: 2.7313344
• 摩尔折射率: 109.073 cm^3
• 极化性: 41.958588 Å^3
• 极化表面积: 41.74 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: 3.12
• LOG S: -3.55
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 7