(2S)-1-[3-(cyclobutylcarbamoyl)benzenesulfonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 793949
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)CCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H25N3O4S/c1-2-19-18(23)16-10-5-11-21(16)26(24,25)15-9-3-6-13(12-15)17(22)20-14-7-4-8-14/h3,6,9,12,14,16H,2,4-5,7-8,10-11H2,1H3,(H,19,23)(H,20,22)/t16-/m0/s1
• InChIKey: HAWHEEFAOIQYSY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(cyclobutylcarbamoyl)benzenesulfonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[3-(cyclobutylcarbamoyl)benzenesulfonyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: 1-({3-[(cyclobutylamino)carbonyl]phenyl}sulfonyl)-N-ethyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.955867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8803566
• LogD (pH = 7.4): 0.8803566
• Log P: 0.8803567
• 摩尔折射率: 98.635 cm^3
• 极化性: 38.501774 Å^3
• 极化表面积: 95.58 Å^2