1-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 837696
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H20N4O4/c1-20-14-7-4-12(16(20)24)8-21(9-14)17(25)11-2-5-13(6-3-11)22-10-15(23)19-18(22)26/h2-3,5-6,12,14H,4,7-10H2,1H3,(H,19,23,26)/t12-,14+/m0/s1
• InChIKey: XHFDPVNRNZJDSE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.513041
• LogD (pH = 7.4): -0.52211976
• Log P: -0.5129238
• 摩尔折射率: 92.1369 cm^3
• 极化性: 34.94363 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.86
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2