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

• ChemBase编号: 652867
• 分子式: C15H26N4O5
• 平均质量: 342.39074
• 单一同位素质量: 342.19031995
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1C(=O)CN(C1=O)C)C
• InChI: InChI=1S/C15H26N4O5/c1-16(3-4-20)5-11-6-18(7-12(11)10-21)13(22)9-19-14(23)8-17(2)15(19)24/h11-12,20-21H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: IMIUKUZPCABWRA-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.71989
• LogD (pH = 7.4): -5.1252184
• Log P: -3.5203316
• 摩尔折射率: 86.7028 cm^3
• 极化性: 33.437607 Å^3
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.3
• LOG S: -0.19
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 7