N-{[(2S,4S)-4-fluoro-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 779999
• 分子式: C16H21FN2O5S
• 平均质量: 372.4117432
• 单一同位素质量: 372.115521
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)C)c2c(oc1C)CCCC2=O
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1c(C)oc2c1C(=O)CCC2)CNS(=O)(=O)C
• InChI: InChI=1S/C16H21FN2O5S/c1-9-14(15-12(20)4-3-5-13(15)24-9)16(21)19-8-10(17)6-11(19)7-18-25(2,22)23/h10-11,18H,3-8H2,1-2H3/t10-,11-/m0/s1
• InChIKey: BXRCYYSJVNUFAZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]pyrrolidin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.682555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59112465
• LogD (pH = 7.4): -0.5913228
• Log P: -0.5911221
• 摩尔折射率: 88.7247 cm^3
• 极化性: 34.072437 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3