1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(4-chlorophenyl)butan-1-one

• ChemBase ID: 839183
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H23ClN2O/c18-14-8-4-12(5-9-14)2-1-3-17(21)20-10-15(13-6-7-13)16(19)11-20/h4-5,8-9,13,15-16H,1-3,6-7,10-11,19H2/t15-,16+/m1/s1
• InChIKey: SDVQEWPUCSIDDV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(4-chlorophenyl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(4-chlorophenyl)butan-1-one
• Synonyms: (3R*,4S*)-1-[4-(4-chlorophenyl)butanoyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33602843
• LogD (pH = 7.4): 0.66817933
• Log P: 2.6429892
• Molar Refractivity: 85.2682 cm^3
• Polarizability: 33.721375 Å^3
• Polar Surface Area: 46.33 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: 3.03
• LOG S: -4.03
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5