9-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 582926
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(ccc1)C(C)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-18(2)27-13-3-4-20(27)22(29)25-14-9-23(10-15-25)8-5-21(28)26(17-23)16-19-6-11-24-12-7-19/h3-4,6-7,11-13,18H,5,8-10,14-17H2,1-2H3
• InChIKey: SWYUJDKESHZUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1-isopropylpyrrole-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5499226
• LogD (pH = 7.4): 1.6579069
• Log P: 1.6595266
• Molar Refractivity: 113.248 cm^3
• Polarizability: 43.176315 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: 0.29
• LOG S: -2.33
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4