{2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}urea

• ChemBase编号: 649379
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CNC(=O)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H23N5O4/c1-9-13(10(2)25-19-9)8-21-12-4-3-11(15(21)23)6-20(7-12)14(22)5-18-16(17)24/h11-12H,3-8H2,1-2H3,(H3,17,18,24)/t11-,12+/m0/s1
• InChIKey: KRUGBURBPKPBKA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethylurea
• 别名: N-(2-{(1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.182433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8441879
• LogD (pH = 7.4): -1.8441458
• Log P: -1.8441452
• 摩尔折射率: 89.08 cm^3
• 极化性: 33.55817 Å^3
• 极化表面积: 121.77 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: 2
• Log P: -1.38
• LOG S: -1.88
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 4