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

• ChemBase ID: 340248
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(C(=O)c2c3nc([nH]c3ccc2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1nc([nH]2)C)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-4-22(5-2)18(25)15-9-12(19)10-23(15)17(24)13-7-6-8-14-16(13)21-11(3)20-14/h6-8,12,15H,4-5,9-10,19H2,1-3H3,(H,20,21)/t12-,15-/m0/s1
• InChIKey: JYMQWMBIVJUECM-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.498604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.256486
• LogD (pH = 7.4): -1.8649664
• Log P: -0.12425576
• Molar Refractivity: 95.7401 cm^3
• Polarizability: 37.82444 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.02
• LOG S: -2.14
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4