N-[(3S,4R)-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 776177
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)sc(c2)C
• Canonical SMILES: Cc1sc2n(c1)c(=O)cc(n2)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H24N4O3S2/c1-10(2)13-8-19(9-14(13)18-25(4,22)23)7-12-5-15(21)20-6-11(3)24-16(20)17-12/h5-6,10,13-14,18H,7-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: FPCRSLNKLUROBI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.451914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45782864
• LogD (pH = 7.4): 0.63637155
• Log P: 0.7059155
• 摩尔折射率: 101.7578 cm^3
• 极化性: 39.438423 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.38
• LOG S: -2.33
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4