N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(4-chlorophenyl)butanamide

• ChemBase ID: 665116
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCc1ccc(Cl)cc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-13(23)22-11-17(15-7-8-15)18(12-22)21-19(24)4-2-3-14-5-9-16(20)10-6-14/h5-6,9-10,15,17-18H,2-4,7-8,11-12H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: CGXHZEJDPXITED-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(4-chlorophenyl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(4-chlorophenyl)butanamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-4-(4-chlorophenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4618354
• LogD (pH = 7.4): 2.4618356
• Log P: 2.4618356
• Molar Refractivity: 94.712 cm^3
• Polarizability: 37.098366 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: 2.64
• LOG S: -4.0
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6