5-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 431403
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H21N3O4/c1-8(2)14(21)7-17(5-9(14)3)12(19)10-6-16(4)13(20)15-11(10)18/h6,8-9,21H,5,7H2,1-4H3,(H,15,18,20)/t9-,14-/m1/s1
• InChIKey: WOVSBOZWHHZZMN-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[(3R*,4R*)-3-hydroxy-3-isopropyl-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): -0.49861073
• LogD (pH = 7.4): -0.50971156
• Log P: -0.49846703
• 摩尔折射率: 75.465 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: -1.31
• LOG S: -1.54
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 2