(1S,6R)-9-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 782553
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H21N3O5/c1-25-14-4-6-15(7-5-14)26-11-18-21-16(10-27-18)19(24)22-12-2-3-13(22)9-20-17(23)8-12/h4-7,10,12-13H,2-3,8-9,11H2,1H3,(H,20,23)/t12-,13+/m1/s1
• InChIKey: HAQNLEWTNCAADE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.285741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5668131
• LogD (pH = 7.4): 0.56681263
• Log P: 0.5668132
• 摩尔折射率: 94.5485 cm^3
• 极化性: 36.51759 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.73
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5