5-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 587590
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(c1c(=O)n(c(=O)n(c1)C)C)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C15H23N3O5S/c1-10-7-18(9-15(10,21)11-5-4-6-11)24(22,23)12-8-16(2)14(20)17(3)13(12)19/h8,10-11,21H,4-7,9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: JXAGWEYAHKUHFT-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41147694
• LogD (pH = 7.4): -0.41147706
• Log P: -0.41147694
• 摩尔折射率: 87.4084 cm^3
• 极化性: 34.432743 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -4.25
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 2