(2S,4R)-4-amino-N-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 615601
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCc1ccccn1)N
• InChI: InChI=1S/C19H24N4O2/c1-21-19(24)18-10-15(20)12-23(18)11-14-5-7-17(8-6-14)25-13-16-4-2-3-9-22-16/h2-9,15,18H,10-13,20H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: JQRMZNPNSCQWBW-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[4-(pyridin-2-ylmethoxy)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.51898
• LogD (pH = 7.4): -1.3388168
• Log P: 0.603135
• Molar Refractivity: 96.0626 cm^3
• Polarizability: 37.957455 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -1.52
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6