4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 540620
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2cncnc2)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncnc1
• InChI: InChI=1S/C19H25N5O2/c20-12-19(3-5-26-6-4-19)18(25)23-17-11-24(10-16(17)15-1-2-15)9-14-7-21-13-22-8-14/h7-8,13,15-17H,1-6,9-11H2,(H,23,25)/t16-,17+/m1/s1
• InChIKey: WRBNGEXJWABELT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: 4-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6897025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9516826
• LogD (pH = 7.4): -0.8222179
• Log P: -0.76673704
• Molar Refractivity: 96.9372 cm^3
• Polarizability: 37.267685 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.34
• LOG S: -2.22
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5