(2S,4R)-4-amino-N,N-diethyl-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 457383
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1nc2c(n1C(C)C)cccc2)N)CC
• InChI: InChI=1S/C20H31N5O/c1-5-23(6-2)20(26)18-11-15(21)12-24(18)13-19-22-16-9-7-8-10-17(16)25(19)14(3)4/h7-10,14-15,18H,5-6,11-13,21H2,1-4H3/t15-,18+/m1/s1
• InChIKey: DJBXIVMQLSUWKU-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.617447
• LogD (pH = 7.4): -0.4722919
• Log P: 1.4663093
• Molar Refractivity: 104.3614 cm^3
• Polarizability: 42.05606 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.77
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6