2-benzyl-8-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 458714
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1cnnc1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1)CCn1cnnc1
• InChI: InChI=1S/C20H25N5O2/c26-18(6-9-23-15-21-22-16-23)24-10-7-20(8-11-24)12-19(27)25(14-20)13-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2
• InChIKey: AQUFLUCURDCPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-benzyl-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3624222
• LogD (pH = 7.4): -0.36214992
• Log P: -0.36214644
• Molar Refractivity: 103.699 cm^3
• Polarizability: 38.927643 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: 0.58
• LOG S: -2.37
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5