(2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(naphthalene-1-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 331715
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1([C@H](C(=O)NCCc2nc[nH]c2)C[C@H](NC(=O)c2c3c(ccc2)cccc3)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1c[nH]cn1)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H25N5O2/c1-27-13-17(11-20(27)22(29)24-10-9-16-12-23-14-25-16)26-21(28)19-8-4-6-15-5-2-3-7-18(15)19/h2-8,12,14,17,20H,9-11,13H2,1H3,(H,23,25)(H,24,29)(H,26,28)/t17-,20-/m0/s1
• InChIKey: IJXJZUWLMZHCCV-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(naphthalene-1-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(naphthalene-1-amido)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4-(1-naphthoylamino)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096792
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9823009
• LogD (pH = 7.4): 0.90335196
• Log P: 1.0350461
• Molar Refractivity: 111.3624 cm^3
• Polarizability: 43.81422 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -2.44
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6