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]acetamide

• ChemBase编号: 702879
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)sc(c2)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C17H24N4O2S/c1-10(2)14-8-20(9-15(14)18-12(4)22)7-13-5-16(23)21-6-11(3)24-17(21)19-13/h5-6,10,14-15H,7-9H2,1-4H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: WOUXJJWNTGRVPE-LSDHHAIUSA-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]acetamide
• 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]acetamide
• 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}acetamide

理论计算性质

JChem

• Acid pKa: 15.467653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4011441
• LogD (pH = 7.4): 1.0321895
• Log P: 1.2108767
• 摩尔折射率: 98.1568 cm^3
• 极化性: 37.145138 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.29
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4