2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 476994
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-17-12-21(27-23-17)13-22(26)25-15-19-9-10-20(25)16-24(14-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12,19-20H,5,8-11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: VBTMLCFVXBKXFP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methylisoxazol-5-yl)acetyl]-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): -0.7169634
• LogD (pH = 7.4): 0.81339943
• Log P: 2.542229
• 摩尔折射率: 106.7323 cm^3
• 极化性: 40.9633 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6