N-cyclopropyl-4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 755302
• 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)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C16H23N3O4S/c1-19-9-13(8-14(19)10-20)18-24(22,23)15-6-2-11(3-7-15)16(21)17-12-4-5-12/h2-3,6-7,12-14,18,20H,4-5,8-10H2,1H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: MDXYORBUJJNRBR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.884286
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8819866
• LogD (pH = 7.4): -0.4835379
• Log P: -0.32065502
• 摩尔折射率: 90.8471 cm^3
• 极化性: 35.755642 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.2
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5