5-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 791030
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC([C@](C1)(O)C)(C)C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H21N3O4/c1-13(2)7-17(8-14(13,3)21)10(18)5-9-6-15-12(20)16(4)11(9)19/h6,21H,5,7-8H2,1-4H3,(H,15,20)/t14-/m0/s1
• InChIKey: DZTYXWXUTUXPLS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.557911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96098036
• LogD (pH = 7.4): -0.96127474
• Log P: -0.96097636
• 摩尔折射率: 75.3615 cm^3
• 极化性: 29.159185 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.9
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 2