2-cyclopentyl-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 694463
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1ncnc1)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)CCCn1cncn1
• InChI: InChI=1S/C20H31N5O2/c26-18(6-3-11-24-16-21-15-22-24)23-12-9-20(10-13-23)8-7-19(27)25(14-20)17-4-1-2-5-17/h15-17H,1-14H2
• InChIKey: DJIHXIXOAFJYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5976522
• LogD (pH = 7.4): 0.5978951
• Log P: 0.5978982
• Molar Refractivity: 114.8654 cm^3
• Polarizability: 39.658794 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.67
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5