N-cyclopropyl-4-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 359820
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)OC(C)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccc(cc1)C(=O)NC1CC1)C
• InChI: InChI=1S/C17H24N2O5S/c1-11(2)24-16-10-19(9-15(16)20)25(22,23)14-7-3-12(4-8-14)17(21)18-13-5-6-13/h3-4,7-8,11,13,15-16,20H,5-6,9-10H2,1-2H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: ROCVUEWLRUUMIA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-cyclopropyl-4-{[(3S*,4S*)-3-hydroxy-4-isopropoxy-1-pyrrolidinyl]sulfonyl}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.576991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55082417
• LogD (pH = 7.4): 0.550824
• Log P: 0.5508243
• 摩尔折射率: 93.0702 cm^3
• 极化性: 36.787663 Å^3
• 极化表面积: 95.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 95.94 Å^2