(2S,4R)-4-amino-N-ethyl-1-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 563237
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(=O)c2nc3c([nH]2)ccc(c3)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nc2c([nH]1)ccc(c2)C)N
• InChI: InChI=1S/C16H21N5O2/c1-3-18-15(22)13-7-10(17)8-21(13)16(23)14-19-11-5-4-9(2)6-12(11)20-14/h4-6,10,13H,3,7-8,17H2,1-2H3,(H,18,22)(H,19,20)/t10-,13+/m1/s1
• InChIKey: XIJSRVXAHCVUSK-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(5-methyl-1H-benzimidazol-2-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.788047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8770475
• LogD (pH = 7.4): -1.6831087
• Log P: -0.5576701
• Molar Refractivity: 86.1725 cm^3
• Polarizability: 34.149967 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.45
• LOG S: -2.43
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3