9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 696143
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: Cc1nc(n(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H30N6O/c1-17-23-19(25(2)24-17)15-26-13-9-21(10-14-26)8-6-20(28)27(16-21)12-7-18-5-3-4-11-22-18/h3-5,11H,6-10,12-16H2,1-2H3
• InChIKey: YLUXOIYJIRVCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4390206
• LogD (pH = 7.4): 0.95380735
• Log P: 1.0934618
• Molar Refractivity: 120.4246 cm^3
• Polarizability: 41.848976 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -1.36
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5