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

• ChemBase ID: 552754
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(3-sulfamoylbenzoyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[3-(aminosulfonyl)benzoyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40549526
• LogD (pH = 7.4): -0.40660504
• Log P: -0.40548092
• Molar Refractivity: 88.8117 cm^3
• Polarizability: 34.841465 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.91
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4