4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 616989
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2sccc2)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccs1
• InChI: InChI=1S/C19H25N3O2S/c20-13-19(5-7-24-8-6-19)18(23)21-17-12-22(10-15-2-1-9-25-15)11-16(17)14-3-4-14/h1-2,9,14,16-17H,3-8,10-12H2,(H,21,23)/t16-,17+/m1/s1
• InChIKey: BSECBOATPQUMLJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: 4-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(2-thienylmethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.02611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8170407
• LogD (pH = 7.4): 0.5146035
• Log P: 0.66369915
• Molar Refractivity: 97.1628 cm^3
• Polarizability: 37.707806 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.85
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5