2-[2-(pyridin-2-yl)ethyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 323877
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: n1nn(cn1)CCC(=O)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C20H27N7O2/c28-18-4-7-20(15-26(18)11-5-17-3-1-2-10-21-17)8-13-25(14-9-20)19(29)6-12-27-16-22-23-24-27/h1-3,10,16H,4-9,11-15H2
• InChIKey: BOOJZHPCMQAZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)ethyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)ethyl]-9-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-pyridin-2-ylethyl)-9-[3-(1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6260272
• LogD (pH = 7.4): -0.5826385
• Log P: -0.5820541
• Molar Refractivity: 119.7292 cm^3
• Polarizability: 40.87859 Å^3
• Polar Surface Area: 97.11 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: 0.13
• LOG S: -2.22
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6