N-[(3S,4R)-1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 697668
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H22N4O3S2/c1-9(2)10-6-19(7-12(10)18-24(3,21)22)8-13-16-11-4-5-23-14(11)15(20)17-13/h4-5,9-10,12,18H,6-8H2,1-3H3,(H,16,17,20)/t10-,12+/m0/s1
• InChIKey: FSILHXCUJRDINM-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.961886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.012938493
• LogD (pH = 7.4): 0.23846738
• Log P: 0.25383514
• 摩尔折射率: 94.836 cm^3
• 极化性: 36.43814 Å^3
• 极化表面积: 90.87 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: 1.03
• LOG S: -2.78
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4