2-[2-(dimethylamino)ethyl]-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 857394
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncnc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCn2cncn2)CCC1=O)C
• InChI: InChI=1S/C18H30N6O2/c1-21(2)10-11-23-13-18(7-4-16(23)25)6-3-8-22(12-18)17(26)5-9-24-15-19-14-20-24/h14-15H,3-13H2,1-2H3
• InChIKey: ZHAIDZDZROSZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.7258327
• LogD (pH = 7.4): -1.9702789
• Log P: -0.8709129
• Molar Refractivity: 111.5623 cm^3
• Polarizability: 38.237083 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.56
• LOG S: -2.67
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6