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

• ChemBase编号: 614601
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H22N4O4/c24-16-8-20-19(27)23(16)12-17(25)22-10-13-6-7-15(22)11-21(9-13)18(26)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,20,27)/t13-,15+/m0/s1
• InChIKey: GMIADALDJJAOAL-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.988787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6098774
• LogD (pH = 7.4): -0.60988814
• Log P: -0.60987705
• 摩尔折射率: 96.4562 cm^3
• 极化性: 36.78695 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.5
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3