N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-sulfamoylbenzamide

• ChemBase编号: 610070
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)cc1)N
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N3O4S/c17-24(22,23)13-5-3-12(4-6-13)16(21)18-15-10-19(7-8-20)9-14(15)11-1-2-11/h3-6,11,14-15,20H,1-2,7-10H2,(H,18,21)(H2,17,22,23)/t14-,15+/m1/s1
• InChIKey: QUGPTIQCPJVOSR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.961004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1072843
• LogD (pH = 7.4): -1.3424767
• Log P: -0.45550823
• 摩尔折射率: 90.8328 cm^3
• 极化性: 35.755848 Å^3
• 极化表面积: 112.73 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: 0.04
• LOG S: -3.12
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6