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

• ChemBase编号: 577775
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(c1c(=O)n(c(=O)n(c1)C)C)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H23N3O5S/c1-9(2)14(20)8-17(6-10(14)3)23(21,22)11-7-15(4)13(19)16(5)12(11)18/h7,9-10,20H,6,8H2,1-5H3/t10-,14-/m1/s1
• InChIKey: FQLYWSXPEFXYIF-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39231968
• LogD (pH = 7.4): -0.39231983
• Log P: -0.39231968
• 摩尔折射率: 84.6096 cm^3
• 极化性: 33.31665 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: 0.05
• LOG S: -4.12
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 2