N-[(3S,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 561013
• Molecular Formular: C20H27ClN2O2
• Molecular Mass: 362.89358
• Monoisotopic Mass: 362.17610579
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c1-3-5-15-12-23(13-18(15)22-14(2)24)19(25)20(10-4-11-20)16-6-8-17(21)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,22,24)/t15-,18-/m1/s1
• InChIKey: AMCYFGBSUFCBPN-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-propyl-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.349159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.273817
• LogD (pH = 7.4): 3.2738173
• Log P: 3.2738173
• Molar Refractivity: 99.2389 cm^3
• Polarizability: 38.93443 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -4.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5