2-ethyl-5-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 567281
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)CC)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)Cc1c(C)nc([nH]c1=O)CC)C
• InChI: InChI=1S/C18H30N4O3/c1-5-16-19-12(3)15(18(25)20-16)7-17(24)22-9-13(8-21(4)6-2)14(10-22)11-23/h13-14,23H,5-11H2,1-4H3,(H,19,20,25)/t13-,14-/m1/s1
• InChIKey: BSWLAKIBLFMCKG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-{2-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.012668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.405411
• LogD (pH = 7.4): -3.0834758
• Log P: -1.7985713
• 摩尔折射率: 98.6542 cm^3
• 极化性: 37.493145 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.0
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7