(2S,4R)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 664445
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)N)CC
• InChI: InChI=1S/C18H29N3O3/c1-5-20(6-2)18(22)17-9-14(19)12-21(17)11-13-7-15(23-3)10-16(8-13)24-4/h7-8,10,14,17H,5-6,9,11-12,19H2,1-4H3/t14-,17+/m1/s1
• InChIKey: RTPNEHXZEHWQLW-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(3,5-dimethoxybenzyl)-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.38

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2782385
• LogD (pH = 7.4): -1.145599
• Log P: 0.7944831
• Molar Refractivity: 94.9862 cm^3
• Polarizability: 37.307854 Å^3
• Polar Surface Area: 68.03 Å^2