5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 708158
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O3/c1-12-17(13(2)26-21-12)11-22-8-14-3-5-16(10-22)23(9-14)19(25)15-4-6-18(24)20-7-15/h4,6-7,14,16H,3,5,8-11H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: LTBAAMNBPCDBJE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.588486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6202643
• LogD (pH = 7.4): -0.8490693
• Log P: -0.07051897
• 摩尔折射率: 99.3274 cm^3
• 极化性: 36.924274 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3