1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 589927
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)CCn2cnnc2)CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCCN(C2)Cc1ccccc1)CCn1cnnc1
• InChI: InChI=1S/C21H29N5O/c27-20(8-13-25-17-22-23-18-25)26-12-5-10-21(16-26)9-4-11-24(15-21)14-19-6-2-1-3-7-19/h1-3,6-7,17-18H,4-5,8-16H2
• InChIKey: RLHQPCWZNFEYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 2-benzyl-8-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.33
• Polar Surface Area: 54.26 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0211358
• LogD (pH = 7.4): -0.43714637
• Log P: 1.1902299
• Molar Refractivity: 108.5205 cm^3
• Polarizability: 41.07189 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5