5-{2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 352541
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: N1(C(=O)Cc2c(=O)[nH]cnc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cnc[nH]c1=O)C
• InChI: InChI=1S/C15H24N4O4/c1-18(2-3-20)6-12-7-19(8-13(12)9-21)14(22)4-11-5-16-10-17-15(11)23/h5,10,12-13,20-21H,2-4,6-9H2,1H3,(H,16,17,23)/t12-,13-/m1/s1
• InChIKey: VIPURHVNTXSDLL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 5-{2-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.52977
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.228925
• LogD (pH = 7.4): -4.634235
• Log P: -3.4578936
• 摩尔折射率: 85.2614 cm^3
• 极化性: 32.64734 Å^3
• 极化表面积: 105.47 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: 3
• Log P: -2.73
• LOG S: -0.54
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 7