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

• ChemBase ID: 780860
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)15-10-24(12-17-21-6-7-23(17)3)11-16(15)22-18(25)19(13-20)4-8-26-9-5-19/h6-7,14-16H,4-5,8-12H2,1-3H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: VFVCBKJVMLNERZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.979439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85547084
• LogD (pH = 7.4): 0.23676446
• Log P: 0.5006526
• Molar Refractivity: 99.2536 cm^3
• Polarizability: 38.355347 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: 0.2
• LOG S: -3.57
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 5