(2S,4R)-1-methyl-N-(propan-2-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamido]pyrrolidine-2-carboxamide

• ChemBase ID: 626208
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)NC(C)C)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C18H25N7O2/c1-12(2)20-18(27)16-8-15(10-24(16)3)21-17(26)14-6-4-13(5-7-14)9-25-11-19-22-23-25/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,20,27)(H,21,26)/t15-,16+/m1/s1
• InChIKey: COCOYGVZDGFTHO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-methyl-N-(propan-2-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-isopropyl-1-methyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-isopropyl-1-methyl-4-{[4-(1H-tetrazol-1-ylmethyl)benzoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.881172
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2752589
• LogD (pH = 7.4): -0.08975545
• Log P: -0.001596402
• Molar Refractivity: 114.4242 cm^3
• Polarizability: 38.202587 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.55
• LOG S: -2.75
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 6