2-(pyridin-3-ylmethyl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 527326
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1nnnc1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C19H25N7O2/c27-17-4-7-19(14-25(17)12-16-3-1-8-20-11-16)6-2-9-24(13-19)18(28)5-10-26-15-21-22-23-26/h1,3,8,11,15H,2,4-7,9-10,12-14H2
• InChIKey: GAJGHDMKFXFJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethyl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-3-ylmethyl)-8-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-3-ylmethyl)-8-[3-(1H-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.816906
• LogD (pH = 7.4): -0.7456409
• Log P: -0.74463123
• Molar Refractivity: 115.398 cm^3
• Polarizability: 39.043446 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.29
• LOG S: -1.76
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5