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

• ChemBase编号: 793254
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CN3C(=O)OCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CN1CCOC1=O
• InChI: InChI=1S/C18H26N4O4/c1-12-16(13(2)26-19-12)10-20-7-14-3-4-15(9-20)22(8-14)17(23)11-21-5-6-25-18(21)24/h14-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: TZTZKFPAYDTJPF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.338829
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5033667
• LogD (pH = 7.4): -0.7622396
• Log P: -0.17962144
• 摩尔折射率: 95.2814 cm^3
• 极化性: 36.315086 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4