1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 705450
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O4/c1-9-7-16(8-13(9,2)20)11(18)4-6-15-5-3-10(17)14-12(15)19/h3,5,9,20H,4,6-8H2,1-2H3,(H,14,17,19)/t9-,13+/m1/s1
• InChIKey: IKBJATTZFHYOKR-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.76202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.258233
• LogD (pH = 7.4): -1.2600707
• Log P: -1.2582093
• 摩尔折射率: 71.1791 cm^3
• 极化性: 27.33398 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3