5-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 687721
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c1-11-14(16(24)19-17(25)18-11)6-15(23)21-8-12(13(9-21)10-22)7-20-4-2-3-5-20/h12-13,22H,2-10H2,1H3,(H2,18,19,24,25)/t12-,13-/m1/s1
• InChIKey: DHQPQTGNBQSUPH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.059714
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4015737
• LogD (pH = 7.4): -4.0709643
• Log P: -2.4673789
• 摩尔折射率: 93.4393 cm^3
• 极化性: 35.46129 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -0.38
• LOG S: -2.74
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 5