5-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 643444
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-9-6-18(8-15(9,22)10-4-3-5-10)13(20)11-7-17(2)14(21)16-12(11)19/h7,9-10,22H,3-6,8H2,1-2H3,(H,16,19,21)/t9-,15+/m1/s1
• InChIKey: OVRPLKNSMLCHNN-PSLIRLAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51776797
• LogD (pH = 7.4): -0.5288688
• Log P: -0.51762426
• 摩尔折射率: 78.2638 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.68
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 2