N-[(3R,4S)-4-(propan-2-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 328485
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: n1nc(c[nH]1)CN1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1nn[nH]c1)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)14-9-21(8-13-7-17-20-19-13)10-15(14)18-16(22)12-3-5-23-6-4-12/h7,11-12,14-15H,3-6,8-10H2,1-2H3,(H,18,22)(H,17,19,20)/t14-,15+/m1/s1
• InChIKey: ZUPPUXFWQMHEME-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8244095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9512972
• LogD (pH = 7.4): 0.37035373
• Log P: 0.42245662
• Molar Refractivity: 88.3998 cm^3
• Polarizability: 34.033634 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.01
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5