9-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 389090
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H25N3O4/c1-25-15-4-2-3-13-11-14(12-26-16(13)15)17(23)22-9-5-19(6-10-22)18(24)20-7-8-21-19/h2-4,14,21H,5-12H2,1H3,(H,20,24)
• InChIKey: ZPOVRMJRFDTYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9353967
• LogD (pH = 7.4): -0.45405433
• Log P: -0.24348089
• Molar Refractivity: 95.6272 cm^3
• Polarizability: 37.410465 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.33
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2