5-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 636193
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H24N4O3/c1-4-5-10-8-19(9-12(10)18(2)3)13(20)6-11-7-16-15(22)17-14(11)21/h7,10,12H,4-6,8-9H2,1-3H3,(H2,16,17,21,22)/t10-,12-/m1/s1
• InChIKey: UQROJTUNPPERKV-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.767227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5861406
• LogD (pH = 7.4): -2.020238
• Log P: -0.7711557
• 摩尔折射率: 82.4125 cm^3
• 极化性: 31.854864 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.94
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5