N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 584337
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C(=O)(N[C@@H]1CN(Cc2ccccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)13-11-18-9-6-10-20(15-18)22(26)24-21-12-14-25(17-21)16-19-7-4-3-5-8-19/h3-10,15,21,27H,11-14,16-17H2,1-2H3,(H,24,26)/t21-/m0/s1
• InChIKey: NQASQGMIZKMPOH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(3S)-1-benzyl-3-pyrrolidinyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8224874
• LogD (pH = 7.4): 2.595421
• Log P: 3.4019134
• Molar Refractivity: 110.4603 cm^3
• Polarizability: 42.520752 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -4.15
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7