7-(2,2-dimethylpropyl)-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 564944
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C22H32N6O/c1-21(2,3)14-26-11-4-9-22(15-26)10-12-27(16-22)20(29)19-7-5-18(6-8-19)13-28-17-23-24-25-28/h5-8,17H,4,9-16H2,1-3H3
• InChIKey: IYIDFHQLLVUUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,2-dimethylpropyl)-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2,2-dimethylpropyl)-2-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,2-dimethylpropyl)-2-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.85953546
• LogD (pH = 7.4): 0.35910526
• Log P: 2.5452635
• Molar Refractivity: 127.9429 cm^3
• Polarizability: 43.58709 Å^3
• Polar Surface Area: 67.15 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: 3.04
• LOG S: -2.82
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5