1-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 360039
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(onc1C)C)CN1C[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)Cc1c(C)noc1C)Cn1ccccc1=O
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)27-21-14)12-22-9-16-6-7-17(11-22)24(10-16)20(26)13-23-8-4-3-5-19(23)25/h3-5,8,16-17H,6-7,9-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: BIMFOXASJNKRSE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-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-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-(2-{(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.245743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3104658
• LogD (pH = 7.4): -0.5422821
• Log P: 0.19608653
• 摩尔折射率: 104.3095 cm^3
• 极化性: 38.75924 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4