(2S)-2-(methoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine

• ChemBase ID: 692407
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1n2c(cc1CN1[C@H](COC)CCC1)CNCCC2
• Canonical SMILES: COC[C@@H]1CCCN1Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H24N4O/c1-19-11-13-4-2-6-17(13)10-12-8-14-9-15-5-3-7-18(14)16-12/h8,13,15H,2-7,9-11H2,1H3/t13-/m0/s1
• InChIKey: AWPYQTGVHOSDBR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• Synonyms: 2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.603976
• LogD (pH = 7.4): -1.3684632
• Log P: 0.2093483
• Molar Refractivity: 87.2585 cm^3
• Polarizability: 29.593164 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: 0.46
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4