5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 615937
• 分子式: C11H16N4O4S
• 平均质量: 300.33414
• 单一同位素质量: 300.08922601
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C11H16N4O4S/c12-8-5-15(4-7(8)6-1-2-6)20(18,19)9-3-13-11(17)14-10(9)16/h3,6-8H,1-2,4-5,12H2,(H2,13,14,16,17)/t7-,8+/m1/s1
• InChIKey: QJOWNQFJGCGVIT-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.624563
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.821424
• LogD (pH = 7.4): -3.7943747
• Log P: -2.559005
• 摩尔折射率: 70.1873 cm^3
• 极化性: 27.993975 Å^3
• 极化表面积: 121.6 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: 3
• Log P: -1.75
• LOG S: -2.26
• 极化表面积: 129.12 Å^2
• 可自由旋转的化学键: 2