3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 537898
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CC1COc3c(C1)cccc3)CCNCC2
• InChI: InChI=1S/C17H21N3O3/c21-15-17(5-7-18-8-6-17)19-16(22)20(15)10-12-9-13-3-1-2-4-14(13)23-11-12/h1-4,12,18H,5-11H2,(H,19,22)
• InChIKey: QBURBUMCDVRMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.474778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7855113
• LogD (pH = 7.4): -2.088127
• Log P: 0.23824306
• Molar Refractivity: 84.611 cm^3
• Polarizability: 33.03731 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.95
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2