9-[3-(dimethylamino)pyrazin-2-yl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 496315
• Molecular Formular: C21H31N7O
• Molecular Mass: 397.51714
• Monoisotopic Mass: 397.25900865
• SMILES: c1(c(nccn1)N(C)C)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)c1nccnc1N(C)C
• InChI: InChI=1S/C21H31N7O/c1-25(2)19-20(24-9-8-23-19)27-13-6-21(7-14-27)5-4-18(29)28(16-21)12-3-11-26-15-10-22-17-26/h8-10,15,17H,3-7,11-14,16H2,1-2H3
• InChIKey: UPXMPOSCKUZESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(dimethylamino)pyrazin-2-yl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[3-(dimethylamino)pyrazin-2-yl]-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[3-(dimethylamino)pyrazin-2-yl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.26090187
• LogD (pH = 7.4): 0.72566104
• Log P: 0.79433376
• Molar Refractivity: 115.1964 cm^3
• Polarizability: 42.768253 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.35
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6