2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 582462
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(=O)c(co1)OC)C(C)C)N(C)C
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N3O5S/c1-11(2)13-8-19(9-14(13)17-25(21,22)18(3)4)7-12-6-15(20)16(23-5)10-24-12/h6,10-11,13-14,17H,7-9H2,1-5H3/t13-,14+/m0/s1
• InChIKey: NVYFIQMYNDHZIQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.702082
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.86675066
• LogD (pH = 7.4): -0.0444005
• Log P: -0.011595601
• 摩尔折射率: 97.439 cm^3
• 极化性: 38.141376 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.32
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5