(2S,4S)-N-methyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 777590
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cnccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-24-23(28)22-12-20(26-14-17-6-5-11-25-13-17)16-27(22)15-19-9-4-8-18-7-2-3-10-21(18)19/h2-11,13,20,22,26H,12,14-16H2,1H3,(H,24,28)/t20-,22-/m0/s1
• InChIKey: WBIGGVOTOUMFSS-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-methyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-methyl-1-(naphthalen-1-ylmethyl)-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-methyl-1-(1-naphthylmethyl)-4-[(3-pyridinylmethyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.623179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1469848
• LogD (pH = 7.4): 0.6260433
• Log P: 2.1013916
• Molar Refractivity: 111.3464 cm^3
• Polarizability: 44.853573 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -2.34
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6