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

• ChemBase编号: 667053
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(c1c(=O)n(c(=O)n(c1)C)C)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1cn(C)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C15H24N4O4S/c1-16(2)12-8-19(7-11(12)10-5-6-10)24(22,23)13-9-17(3)15(21)18(4)14(13)20/h9-12H,5-8H2,1-4H3/t11-,12+/m1/s1
• InChIKey: DGNYLMVQFJSHEM-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2817376
• LogD (pH = 7.4): -1.5089375
• Log P: -0.5837832
• 摩尔折射率: 90.05 cm^3
• 极化性: 35.287693 Å^3
• 极化表面积: 81.24 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: 0
• Log P: 0.08
• LOG S: -4.23
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 3