7-propyl-2-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 623435
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2ccc(c3nc[nH]n3)cc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H25N5O2/c1-2-10-24-11-3-8-20(19(24)27)9-12-25(13-20)18(26)16-6-4-15(5-7-16)17-21-14-22-23-17/h4-7,14H,2-3,8-13H2,1H3,(H,21,22,23)
• InChIKey: SSJZRFJJDIJQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-2-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-propyl-2-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-propyl-2-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0599892
• LogD (pH = 7.4): 2.0562165
• Log P: 2.0600817
• Molar Refractivity: 115.0879 cm^3
• Polarizability: 39.3751 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.15
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4