N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 590071
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23(12-17-10-18(22-27-17)14-5-3-2-4-6-14)20(26)13-24-11-16-8-7-15(21-16)9-19(24)25/h2-6,10,15-16,21H,7-9,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: WDDMBYAYTWPAEG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]-N-[(3-phenylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.44195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5328124
• LogD (pH = 7.4): -1.7121795
• Log P: 0.6768219
• 摩尔折射率: 100.4019 cm^3
• 极化性: 40.002552 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5