N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 347583
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(NC[C@H]1OCCC1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H24FN3O4S/c18-13-8-14(19-9-13)10-20-17(22)12-3-1-5-16(7-12)26(23,24)21-11-15-4-2-6-25-15/h1,3,5,7,13-15,19,21H,2,4,6,8-11H2,(H,20,22)/t13-,14-,15-/m0/s1
• InChIKey: ONIZJGSTUPPTCB-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-({[(2S)-tetrahydrofuran-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8614013
• LogD (pH = 7.4): -1.3409227
• Log P: -0.14735046
• 摩尔折射率: 94.9038 cm^3
• 极化性: 37.424824 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.917526

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.23
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6