methyl 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 750128
• 分子式: C15H26N4O5S
• 平均质量: 374.45574
• 单一同位素质量: 374.16239095
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc(co1)C(=O)OC)C(C)C)N(C)C
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H26N4O5S/c1-10(2)11-6-19(7-12(11)17-25(21,22)18(3)4)8-14-16-13(9-24-14)15(20)23-5/h9-12,17H,6-8H2,1-5H3/t11-,12+/m0/s1
• InChIKey: KVERDBAYWZTQHZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-1-pyrrolidinyl)methyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.701581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85009
• LogD (pH = 7.4): -0.044918437
• Log P: -0.21365976
• 摩尔折射率: 91.9857 cm^3
• 极化性: 36.9089 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.47
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6