9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 860864
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)c(n(cc1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCCn1ccnc1)CCN(CC2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C22H31N5O2/c1-18-19(5-12-24(18)2)21(29)26-13-7-22(8-14-26)6-4-20(28)27(16-22)11-3-10-25-15-9-23-17-25/h5,9,12,15,17H,3-4,6-8,10-11,13-14,16H2,1-2H3
• InChIKey: JSJDRSNNYIBVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1,2-dimethylpyrrole-3-carbonyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.092953295
• LogD (pH = 7.4): 0.55712456
• Log P: 0.62578976
• Molar Refractivity: 113.703 cm^3
• Polarizability: 42.66854 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: -3.57
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 5