3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 560453
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C[C@H](NC(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C)C(C)C
• InChI: InChI=1S/C20H32N2O3/c1-14(2)22-12-17(18(13-22)25-5)21-19(23)16-8-6-7-15(11-16)9-10-20(3,4)24/h6-8,11,14,17-18,24H,9-10,12-13H2,1-5H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: QZJWXOOVGPQWRY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16104862
• LogD (pH = 7.4): 1.6112105
• Log P: 2.403655
• Molar Refractivity: 100.8634 cm^3
• Polarizability: 39.13036 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.12
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7