N-[(3S,4R)-1-[4-(4-chlorophenyl)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 431999
• Molecular Formular: C19H27ClN2O2
• Molecular Mass: 350.88288
• Monoisotopic Mass: 350.17610579
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-13(2)17-11-22(12-18(17)21-14(3)23)19(24)6-4-5-15-7-9-16(20)10-8-15/h7-10,13,17-18H,4-6,11-12H2,1-3H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: NDNQJEUSZAPORI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[4-(4-chlorophenyl)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[4-(4-chlorophenyl)butanoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[4-(4-chlorophenyl)butanoyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9255614
• LogD (pH = 7.4): 2.9255617
• Log P: 2.9255617
• Molar Refractivity: 96.5142 cm^3
• Polarizability: 37.822025 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.45
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6