1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 531704
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1n2c(cc1CN1CC3(Oc4c(C(=O)C3)cccc4)CC1)CNCCC2
• Canonical SMILES: O=C1CC2(CCN(C2)Cc2nn3c(c2)CNCCC3)Oc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c25-18-11-20(26-19-5-2-1-4-17(18)19)6-9-23(14-20)13-15-10-16-12-21-7-3-8-24(16)22-15/h1-2,4-5,10,21H,3,6-9,11-14H2
• InChIKey: KFLXFCUFNKNUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.631191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.943348
• LogD (pH = 7.4): -0.48776117
• Log P: 0.80276877
• Molar Refractivity: 110.5553 cm^3
• Polarizability: 38.497406 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: 1.11
• LOG S: -1.71
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2