3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 436984
• 分子式: C16H28N4O4
• 平均质量: 340.41792
• 单一同位素质量: 340.2110554
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1C(=O)NC(C1=O)(C)C)C
• InChI: InChI=1S/C16H28N4O4/c1-5-18(4)6-11-7-19(8-12(11)10-21)13(22)9-20-14(23)16(2,3)17-15(20)24/h11-12,21H,5-10H2,1-4H3,(H,17,24)/t11-,12-/m1/s1
• InChIKey: IKSKUABZQYYJHM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.455985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.075295
• LogD (pH = 7.4): -3.7741275
• Log P: -1.8305241
• 摩尔折射率: 89.4696 cm^3
• 极化性: 34.5933 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.04
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6