3-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-phenylbenzamide

• ChemBase ID: 650808
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCO)N)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c20-18-13-22(12-15(18)9-10-23)27(25,26)17-8-4-5-14(11-17)19(24)21-16-6-2-1-3-7-16/h1-8,11,15,18,23H,9-10,12-13,20H2,(H,21,24)/t15-,18-/m0/s1
• InChIKey: VZMCOJOQALEMAU-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-phenylbenzamide
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-ylsulfonyl]-N-phenylbenzamide
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.785525
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1692488
• LogD (pH = 7.4): -0.91952175
• Log P: 0.7569452
• Molar Refractivity: 105.0053 cm^3
• Polarizability: 40.69271 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.99
• LOG S: -2.88
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5