3-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 789599
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N6O3/c23-13-6-19-16(25)22(13)10-14(24)21-8-11-2-3-12(21)9-20(7-11)15-17-4-1-5-18-15/h1,4-5,11-12H,2-3,6-10H2,(H,19,25)/t11-,12+/m0/s1
• InChIKey: XRFQKABIWXGBDZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.855767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0467044
• LogD (pH = 7.4): -1.0445921
• Log P: -1.04455
• 摩尔折射率: 88.6233 cm^3
• 极化性: 33.344402 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.86
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3