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

• ChemBase编号: 736869
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-10-7-18(9-15(10,22)11-3-2-4-11)13(20)8-17-6-5-12(19)16-14(17)21/h5-6,10-11,22H,2-4,7-9H2,1H3,(H,16,19,21)/t10-,15+/m1/s1
• InChIKey: VSTZXUDQULTBCX-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7467985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62690836
• LogD (pH = 7.4): -0.62881166
• Log P: -0.62688404
• 摩尔折射率: 78.2741 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: -0.55
• LOG S: -2.28
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3