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

• ChemBase ID: 738670
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)c(n(cc1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C23H30N4O2/c1-18-20(7-12-25(18)2)22(29)26-14-9-23(10-15-26)8-5-21(28)27(17-23)13-6-19-4-3-11-24-16-19/h3-4,7,11-12,16H,5-6,8-10,13-15,17H2,1-2H3
• InChIKey: WFKQQJTZWXBEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3634841
• LogD (pH = 7.4): 1.4530597
• Log P: 1.454365
• Molar Refractivity: 114.1078 cm^3
• Polarizability: 43.10163 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -1.45
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4