(2S,4R)-4-amino-1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 677677
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc(n(c1C)c1cccnc1)C)N
• InChI: InChI=1S/C18H25N5O/c1-12-7-14(13(2)23(12)16-5-4-6-21-9-16)10-22-11-15(19)8-17(22)18(24)20-3/h4-7,9,15,17H,8,10-11,19H2,1-3H3,(H,20,24)/t15-,17+/m1/s1
• InChIKey: IFORGAPNTFIUSV-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.159539
• LogD (pH = 7.4): -1.6405482
• Log P: 0.31550252
• Molar Refractivity: 105.5608 cm^3
• Polarizability: 37.365894 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.63
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4