1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 324762
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2[C@@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C15H19N5O2/c1-22-10-14-3-2-8-19(14)15(21)9-12-4-6-13(7-5-12)20-11-16-17-18-20/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m1/s1
• InChIKey: HWQYIKZDRXFVCA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 1-(4-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}phenyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7074169
• LogD (pH = 7.4): 0.707417
• Log P: 0.707417
• Molar Refractivity: 84.1708 cm^3
• Polarizability: 31.57478 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.01
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5