N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide

• ChemBase ID: 472477
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)C(C)C)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)NC(=O)c1ccc(cc1)CO)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-4-24-10-9-21-11-17(14(2)3)18(12-21)20-19(23)16-7-5-15(13-22)6-8-16/h5-8,14,17-18,22H,4,9-13H2,1-3H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: FGPIHFLADMRHFF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-ethoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-ethoxyethyl)-4-isopropylpyrrolidin-3-yl]-4-(hydroxymethyl)benzamide
• Synonyms: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-isopropyl-3-pyrrolidinyl]-4-(hydroxymethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2261672
• LogD (pH = 7.4): 0.4915492
• Log P: 1.7678026
• Molar Refractivity: 96.7928 cm^3
• Polarizability: 37.36077 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.74
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8