(3R,4S)-N,N-dimethyl-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 684725
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-4-7-16-14-23(15-19(16)21(2)3)20(24)17-8-5-6-9-18(17)22-10-12-25-13-11-22/h5-6,8-9,16,19H,4,7,10-15H2,1-3H3/t16-,19-/m0/s1
• InChIKey: PZXPEEALPVOZBM-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-N,N-dimethyl-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-N,N-dimethyl-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-N,N-dimethyl-1-[2-(4-morpholinyl)benzoyl]-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7303171
• LogD (pH = 7.4): 0.837838
• Log P: 2.496089
• Molar Refractivity: 102.637 cm^3
• Polarizability: 39.000282 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.59
• LOG S: -2.22
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5