3-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 861339
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)CO)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CN([C@@H](C1)CO)C
• InChI: InChI=1S/C16H23N3O4S/c1-3-7-17-16(21)12-5-4-6-15(8-12)24(22,23)18-13-9-14(11-20)19(2)10-13/h3-6,8,13-14,18,20H,1,7,9-11H2,2H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: XUENMCOEQMSJEG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8700485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5913349
• LogD (pH = 7.4): -0.20998906
• Log P: -0.05496972
• 摩尔折射率: 92.7986 cm^3
• 极化性: 36.22418 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6