(2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 359086
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)C)N)ccc1OC
• InChI: InChI=1S/C19H29N3O4/c1-12(2)21-19(24)15-10-14(20)11-22(15)18(23)8-6-13-5-7-16(25-3)17(9-13)26-4/h5,7,9,12,14-15H,6,8,10-11,20H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: WYDKUQCBPRLCMB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.5278087
• LogD (pH = 7.4): -1.3260188
• Log P: 0.41190383
• Molar Refractivity: 98.7412 cm^3
• Polarizability: 38.85169 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.110053
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.75
• LOG S: -2.49
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5