2-(oxolan-2-ylmethyl)-9-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 778020
• Molecular Formular: C20H26N6O3
• Molecular Mass: 398.45884
• Monoisotopic Mass: 398.20663872
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC3(CN(C(=O)CC3)CC3OCCC3)CC1)c2
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C20H26N6O3/c27-18-5-6-20(14-25(18)13-16-2-1-11-29-16)7-9-24(10-8-20)19(28)15-3-4-17-21-22-23-26(17)12-15/h3-4,12,16H,1-2,5-11,13-14H2
• InChIKey: ZNICVMALCXRMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-9-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-9-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(tetrahydrofuran-2-ylmethyl)-9-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.404057
• LogD (pH = 7.4): 0.40405738
• Log P: 0.40405738
• Molar Refractivity: 118.4394 cm^3
• Polarizability: 39.949837 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.26
• LOG S: -2.34
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3