N-[(3R,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 552754
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S/c1-10(20)18-15-9-19(8-14(15)11-5-6-11)16(21)12-3-2-4-13(7-12)24(17,22)23/h2-4,7,11,14-15H,5-6,8-9H2,1H3,(H,18,20)(H2,17,22,23)/t14-,15+/m1/s1
• InChIKey: FGTIVZUBMHDXAK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[3-(aminosulfonyl)benzoyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.93368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40549526
• LogD (pH = 7.4): -0.40660504
• Log P: -0.40548092
• 摩尔折射率: 88.8117 cm^3
• 极化性: 34.841465 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.91
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4