2-(3,4-dichlorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 685061
• Molecular Formular: C17H24Cl2N2O
• Molecular Mass: 343.29126
• Monoisotopic Mass: 342.12656876
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H24Cl2N2O/c1-11(2)13-9-21(10-16(13)20(3)4)17(22)8-12-5-6-14(18)15(19)7-12/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: VLUBMVMDPSGIKN-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(3,4-dichlorophenyl)acetyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4034396
• LogD (pH = 7.4): 1.9636215
• Log P: 3.6372507
• Molar Refractivity: 92.7425 cm^3
• Polarizability: 36.35506 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -4.71
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4