(1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 688610
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-21(17(2)27-23-16)22(26)25-14-19-10-11-20(25)15-24(13-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GVJGRACUYJRUCB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22694004
• LogD (pH = 7.4): 1.4583545
• Log P: 2.8416238
• 摩尔折射率: 107.9531 cm^3
• 极化性: 40.67726 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: 2.43
• LOG S: -3.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5