1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 569448
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)Cn2c(=O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C23H29N3O2/c27-22-10-4-5-14-25(22)18-23(28)26-16-20-11-12-21(26)17-24(15-20)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10,14,20-21H,6,9,11-13,15-18H2/t20-,21+/m0/s1
• InChIKey: KFLYBLZAFAPYAT-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridin-2-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.245745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.063089
• LogD (pH = 7.4): 0.41423762
• Log P: 2.2338395
• 摩尔折射率: 112.4823 cm^3
• 极化性: 42.835503 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6