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

• ChemBase编号: 745975
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CN1CCOC1=O
• InChI: InChI=1S/C17H25N5O3/c1-12-15(19-11-18-12)9-20-6-13-2-3-14(8-20)22(7-13)16(23)10-21-4-5-25-17(21)24/h11,13-14H,2-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: ALONRAPXURMKCI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-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-[(5-methyl-3H-imidazol-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-[(4-methyl-1H-imidazol-5-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: 14.055631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1661148
• LogD (pH = 7.4): -1.4011261
• Log P: -0.9421971
• 摩尔折射率: 91.522 cm^3
• 极化性: 35.35918 Å^3
• 极化表面积: 81.77 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: 1
• Log P: -0.31
• LOG S: -2.78
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4