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

• ChemBase ID: 852957
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(C(=O)c2cc3nc(n(c3cc2)c2ccccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C)N
• InChI: InChI=1S/C21H23N5O2/c1-13-24-17-10-14(8-9-18(17)26(13)16-6-4-3-5-7-16)21(28)25-12-15(22)11-19(25)20(27)23-2/h3-10,15,19H,11-12,22H2,1-2H3,(H,23,27)/t15-,19+/m1/s1
• InChIKey: RLAYFUGGECZLEZ-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2337878
• LogD (pH = 7.4): -0.91915214
• Log P: 0.8200868
• Molar Refractivity: 116.3398 cm^3
• Polarizability: 42.57569 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -3.19
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3