5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 483034
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19-9-7-17(10-21-19)20(25)23-13-16-6-8-18(14-23)22(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2,(H,21,24)/t16-,18-/m1/s1
• InChIKey: XKOIAEZMKJJAST-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7104218
• LogD (pH = 7.4): 0.023379967
• Log P: 1.2340041
• 摩尔折射率: 98.1442 cm^3
• 极化性: 37.381596 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.71
• LOG S: -2.27
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3