4-cyano-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 649944
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CCOCC1)C#N)Cc1cncn1C)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)16-10-24(9-15-8-21-13-23(15)3)11-17(16)22-18(25)19(12-20)4-6-26-7-5-19/h8,13-14,16-17H,4-7,9-11H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: MRMRIBTYOPTHKF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: 4-cyano-N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: 4-cyano-N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.084167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6204885
• LogD (pH = 7.4): -0.37182817
• Log P: 0.3474873
• Molar Refractivity: 99.8041 cm^3
• Polarizability: 38.354515 Å^3
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.79
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 5