(3S,4S)-N-(4-cyanonaphthalen-1-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 686420
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1(C(=O)Nc2c3c(c(C#N)cc2)cccc3)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1ccc(c2c1cccc2)C#N
• InChI: InChI=1S/C18H19N3O3/c19-7-12-5-6-17(16-4-2-1-3-15(12)16)20-18(24)21-8-13(10-22)14(9-21)11-23/h1-6,13-14,22-23H,8-11H2,(H,20,24)/t13-,14-/m0/s1
• InChIKey: OIVFJPZNQDAQIB-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(4-cyanonaphthalen-1-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(4-cyanonaphthalen-1-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(4-cyano-1-naphthyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.532673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51583505
• LogD (pH = 7.4): 0.515832
• Log P: 0.51583505
• Molar Refractivity: 91.7069 cm^3
• Polarizability: 35.396816 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.24
• LOG S: -3.35
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 3