3-{2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 326339
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C17H26N4O4/c1-11(2)13-9-19(6-5-14(22)20(13)8-12-3-4-12)16(24)10-21-15(23)7-18-17(21)25/h11-13H,3-10H2,1-2H3,(H,18,25)
• InChIKey: DAWWLVJCXJASMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.173773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8396241
• LogD (pH = 7.4): -0.83963066
• Log P: -0.83962345
• 摩尔折射率: 89.43 cm^3
• 极化性: 34.79905 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.0
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5