(2S,4R)-4-amino-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 544592
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)CC1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H25N3O4S/c1-12(2)20-16(22)15-10-13(19)11-21(15)17(23)18(8-9-18)26(24,25)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,19H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
• InChIKey: ACJORRHIIYFHJG-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7147987
• LogD (pH = 7.4): -1.2488678
• Log P: 0.11350061
• Molar Refractivity: 96.9964 cm^3
• Polarizability: 39.09086 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.81
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5