N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 552957
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cc1ccc(cc1)CO)C1CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O2/c24-14-16-7-5-15(6-8-16)11-21(25)22-20-13-23(18-3-1-2-4-18)12-19(20)17-9-10-17/h5-8,17-20,24H,1-4,9-14H2,(H,22,25)/t19-,20+/m1/s1
• InChIKey: OXKYKYDYNKJMAW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(hydroxymethyl)phenyl]acetamide
• Synonyms: N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-2-[4-(hydroxymethyl)phenyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.34

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.931841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1058512
• LogD (pH = 7.4): -0.02382475
• Log P: 2.3291116
• Molar Refractivity: 99.6631 cm^3
• Polarizability: 39.11348 Å^3
• Polar Surface Area: 52.57 Å^2