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

• ChemBase ID: 471272
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: N1(C(=O)CCC2(C1)CN(CCCn1nnnc1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)CCCn1cnnn1
• InChI: InChI=1S/C19H27N7O/c27-18-6-8-19(15-25(18)13-17-5-1-2-9-20-17)7-3-10-24(14-19)11-4-12-26-16-21-22-23-26/h1-2,5,9,16H,3-4,6-8,10-15H2
• InChIKey: JRYXFWYLEOAZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.2349942
• LogD (pH = 7.4): -1.7217463
• Log P: 0.06003935
• Molar Refractivity: 115.3607 cm^3
• Polarizability: 39.24014 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.52
• LOG S: -1.04
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6