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

• ChemBase编号: 766214
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-9-5-17(14(21)16-13(9)20)7-12(19)18-6-10(2)15(22,8-18)11-3-4-11/h5,10-11,22H,3-4,6-8H2,1-2H3,(H,16,20,21)/t10-,15+/m1/s1
• InChIKey: GPIYXCTUKWCEBQ-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6759158
• LogD (pH = 7.4): -0.67697597
• Log P: -0.67590225
• 摩尔折射率: 78.0302 cm^3
• 极化性: 30.27546 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: -0.52
• LOG S: -2.31
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3