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

• ChemBase编号: 495750
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O4/c1-11-15(12(2)27-20-11)8-21-5-13-3-4-14(7-21)23(6-13)17(25)10-22-9-16(24)19-18(22)26/h13-14H,3-10H2,1-2H3,(H,19,24,26)/t13-,14+/m0/s1
• InChIKey: GUHDWNRSLXIOKX-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.777533
• LogD (pH = 7.4): -2.0119038
• Log P: -1.4098903
• 摩尔折射率: 97.3103 cm^3
• 极化性: 36.865925 Å^3
• 极化表面积: 98.99 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.79
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 4