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

• ChemBase编号: 415187
• 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)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H24N2O5S/c1-4-8-18-17(21)13-6-5-7-14(9-13)25(22,23)19-10-15(20)16(11-19)24-12(2)3/h4-7,9,12,15-16,20H,1,8,10-11H2,2-3H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: TYBQFIUPFVESNR-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8165094
• LogD (pH = 7.4): 0.81650925
• Log P: 0.81650954
• 摩尔折射率: 95.0217 cm^3
• 极化性: 37.25305 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.64
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6