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

• ChemBase ID: 824328
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(nnnc1)CC(=O)N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C19H25N7O2/c27-17-5-8-19(14-25(17)11-6-16-4-1-2-9-20-16)7-3-10-24(13-19)18(28)12-26-15-21-22-23-26/h1-2,4,9,15H,3,5-8,10-14H2
• InChIKey: JWTUEQNLXRSSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.70713246
• LogD (pH = 7.4): -0.6637438
• Log P: -0.6631594
• Molar Refractivity: 114.8758 cm^3
• Polarizability: 39.0455 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: 0.09
• LOG S: -2.08
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5