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

• ChemBase编号: 393122
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H22N4O4S/c1-4-5-9-7-17(8-10(9)16(2)3)22(20,21)11-6-14-13(19)15-12(11)18/h6,9-10H,4-5,7-8H2,1-3H3,(H2,14,15,18,19)/t9-,10-/m1/s1
• InChIKey: KNZNMQQWIRQZBV-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.294482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0582838
• LogD (pH = 7.4): -1.2900192
• Log P: -0.6639715
• 摩尔折射率: 82.1112 cm^3
• 极化性: 32.344902 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 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: -3.69
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4