(3S,4S)-N-(3-cyclopentaneamidophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase ID: 740037
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)Nc2cc(NC(=O)C3CCCC3)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)27-18-12-23(11-17(18)24)20(26)22-16-9-5-8-15(10-16)21-19(25)14-6-3-4-7-14/h5,8-10,13-14,17-18,24H,3-4,6-7,11-12H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1
• InChIKey: GKQYCPVQGAWPPW-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(3-cyclopentaneamidophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(3-cyclopentaneamidophenyl)-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-{3-[(cyclopentylcarbonyl)amino]phenyl}-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2157214
• LogD (pH = 7.4): 2.2157202
• Log P: 2.2157214
• Molar Refractivity: 104.7299 cm^3
• Polarizability: 39.521187 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.9485855

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -2.98
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5