(2S,4R)-4-(2H-1,3-benzodioxole-5-amido)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 402067
• Molecular Formular: C15H17N7O4
• Molecular Mass: 359.33998
• Monoisotopic Mass: 359.13420206
• SMILES: n1nc([nH]n1)CNC(=O)[C@H]1NC[C@H](NC(=O)c2cc3c(OCO3)cc2)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc2c(c1)OCO2)NCc1[nH]nnn1
• InChI: InChI=1S/C15H17N7O4/c23-14(8-1-2-11-12(3-8)26-7-25-11)18-9-4-10(16-5-9)15(24)17-6-13-19-21-22-20-13/h1-3,9-10,16H,4-7H2,(H,17,24)(H,18,23)(H,19,20,21,22)/t9-,10+/m1/s1
• InChIKey: HUJVNRCVGPYPEF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2H-1,3-benzodioxole-5-amido)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2H-1,3-benzodioxole-5-amido)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(1,3-benzodioxol-5-ylcarbonyl)amino]-N-(1H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1132073
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.3555307
• LogD (pH = 7.4): -3.334271
• Log P: -3.3373587
• Molar Refractivity: 89.84 cm^3
• Polarizability: 33.53087 Å^3
• Polar Surface Area: 143.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 4
• Log P: -1.81
• LOG S: -1.59
• Polar Surface Area: 143.15 Å^2
• Rotatable Bonds: 5