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

• ChemBase ID: 708503
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c[nH]cc1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2c[nH]cc2)CCC1=O)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)20-12-17(5-3-15(20)21)6-9-19(10-7-17)16(22)14-4-8-18-11-14/h4,8,11,13,18H,3,5-7,9-10,12H2,1-2H3
• InChIKey: VGHSLCITLJYYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0090483
• LogD (pH = 7.4): 1.0090487
• Log P: 1.0090487
• Molar Refractivity: 86.0181 cm^3
• Polarizability: 32.730854 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.05
• LOG S: -2.77
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2