(2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 671367
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1n(c2ccc(cc2)OC)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccn1c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H24N4O2/c1-20-18(23)17-10-13(19)11-21(17)12-15-4-3-9-22(15)14-5-7-16(24-2)8-6-14/h3-9,13,17H,10-12,19H2,1-2H3,(H,20,23)/t13-,17+/m1/s1
• InChIKey: GBEAKPCLJQKAQH-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.76541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2116559
• LogD (pH = 7.4): -1.0451695
• Log P: 0.89638215
• Molar Refractivity: 103.759 cm^3
• Polarizability: 37.247154 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.95
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 5