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

• ChemBase编号: 687823
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cn3c(=O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C21H23N3O3/c25-19-8-4-5-11-22(19)15-20(26)24-13-16-9-10-18(24)14-23(12-16)21(27)17-6-2-1-3-7-17/h1-8,11,16,18H,9-10,12-15H2/t16-,18+/m0/s1
• InChIKey: IUXMEKHEDWFEPI-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.245584
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8572051
• LogD (pH = 7.4): 0.8572053
• Log P: 0.8572053
• 摩尔折射率: 103.4554 cm^3
• 极化性: 38.701416 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3