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

• ChemBase编号: 710619
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-20-9-15(19(26)21-14)8-18(25)23-11-16(17(12-23)13-24)10-22-6-4-2-3-5-7-22/h9,16-17,24H,2-8,10-13H2,1H3,(H,20,21,26)/t16-,17-/m1/s1
• InChIKey: QGSKQJVUIGGCBD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.130107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4270005
• LogD (pH = 7.4): -3.3101802
• Log P: -1.7827542
• 摩尔折射率: 100.2026 cm^3
• 极化性: 38.60847 Å^3
• 极化表面积: 85.24 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: 0.09
• LOG S: -3.23
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5