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

• ChemBase ID: 705279
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cc(OC)cc(c1)OC)N)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-21(6-2)19(24)17-10-14(20)12-22(17)18(23)9-13-7-15(25-3)11-16(8-13)26-4/h7-8,11,14,17H,5-6,9-10,12,20H2,1-4H3/t14-,17-/m0/s1
• InChIKey: GFFNHEYSIUONTQ-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(3,5-dimethoxyphenyl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(3,5-dimethoxyphenyl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(3,5-dimethoxyphenyl)acetyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.406725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8084664
• LogD (pH = 7.4): -1.6066692
• Log P: 0.13124417
• Molar Refractivity: 99.3667 cm^3
• Polarizability: 38.84906 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.18
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 7