5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 752330
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N4O4S/c1-11-4-6-12(7-5-11)13-9-21(10-14(13)20(2)3)26(24,25)15-8-18-17(23)19-16(15)22/h4-8,13-14H,9-10H2,1-3H3,(H2,18,19,22,23)/t13-,14+/m0/s1
• InChIKey: HVMCFHILSDUMGM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.269207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8485391
• LogD (pH = 7.4): -0.14456114
• Log P: 0.14336808
• 摩尔折射率: 98.0454 cm^3
• 极化性: 38.124638 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -4.6
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3