1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 609901
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C15H24N4O4/c20-10-12-7-18(6-11(12)5-17-3-1-2-4-17)14(22)9-19-8-13(21)16-15(19)23/h11-12,20H,1-10H2,(H,16,21,23)/t11-,12-/m1/s1
• InChIKey: XQVYWFSBKMPNGF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.842397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0166283
• LogD (pH = 7.4): -4.6868653
• Log P: -3.275453
• 摩尔折射率: 83.0548 cm^3
• 极化性: 32.054028 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5