2-(2-methylpropyl)-8-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 701458
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c12C(C(=O)N3CCC4(CN(C(=O)C4)CC(C)C)CC3)CCCCn1nnn2
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C19H30N6O2/c1-14(2)12-24-13-19(11-16(24)26)6-9-23(10-7-19)18(27)15-5-3-4-8-25-17(15)20-21-22-25/h14-15H,3-13H2,1-2H3
• InChIKey: OVZCSDKUISZKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-8-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-methylpropyl)-8-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.65128225
• LogD (pH = 7.4): 0.65128297
• Log P: 0.65128297
• Molar Refractivity: 114.2852 cm^3
• Polarizability: 38.744633 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -2.44
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3