1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one

• ChemBase ID: 696115
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1n2c(cc1CN1CCC3(OC(=O)c4c3cccc4)CC1)CNCCC2
• Canonical SMILES: O=C1OC2(c3c1cccc3)CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H24N4O2/c25-19-17-4-1-2-5-18(17)20(26-19)6-10-23(11-7-20)14-15-12-16-13-21-8-3-9-24(16)22-15/h1-2,4-5,12,21H,3,6-11,13-14H2
• InChIKey: WXZLWWOVFXSEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: 1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}spiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 1'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9610758
• LogD (pH = 7.4): -0.63871956
• Log P: 1.0791148
• Molar Refractivity: 110.9943 cm^3
• Polarizability: 38.49754 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -0.97
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2