3-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 449409
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CN1C(=O)NCC1=O
• InChI: InChI=1S/C13H18N4O4/c1-15-6-9-3-2-8(4-10(15)18)17(9)12(20)7-16-11(19)5-14-13(16)21/h8-9H,2-7H2,1H3,(H,14,21)/t8-,9+/m1/s1
• InChIKey: RSYJZOWSGKFVGI-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.101198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3989396
• LogD (pH = 7.4): -2.398948
• Log P: -2.3989394
• 摩尔折射率: 70.955 cm^3
• 极化性: 27.508322 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: -1.92
• LOG S: -1.02
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2