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

• ChemBase ID: 485681
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C16H24N2O2/c1-5-16(19)18-10-14(15(11-18)17(2)3)12-6-8-13(20-4)9-7-12/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: RURJWESVAOGJHQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-propionyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3379207
• LogD (pH = 7.4): 0.41281024
• Log P: 1.5399023
• Molar Refractivity: 80.4465 cm^3
• Polarizability: 31.423632 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.56
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4