3-[2-(dimethylamino)ethyl]-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 432975
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC3(OC(=O)N(C3)CCN(C)C)CC1)c2
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H23N7O3/c1-21(2)9-10-23-12-17(27-16(23)26)4-7-22(8-5-17)15(25)13-3-6-24-14(11-13)18-19-20-24/h3,6,11H,4-5,7-10,12H2,1-2H3
• InChIKey: BALYZOBEOJMKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-8-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.107055
• LogD (pH = 7.4): -1.3512229
• Log P: -0.25519508
• Molar Refractivity: 110.3082 cm^3
• Polarizability: 36.707855 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.07
• LOG S: -2.32
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4