(3S,4R)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 701697
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C20H33N3O/c1-6-9-17-14-23(15-19(17)21(4)5)20(24)16-10-12-18(13-11-16)22(7-2)8-3/h10-13,17,19H,6-9,14-15H2,1-5H3/t17-,19-/m1/s1
• InChIKey: SDNXKDPQGNIEAB-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[4-(diethylamino)benzoyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1743015
• LogD (pH = 7.4): 1.7695968
• Log P: 3.4282053
• Molar Refractivity: 103.0597 cm^3
• Polarizability: 39.04802 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.12
• LOG S: -4.28
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7