2-cyclopropyl-4-phenyl-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 775611
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(C(=O)c1[nH]ccc1)CC2)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H29N3O/c27-22(21-7-4-12-24-21)25-13-10-23(11-14-25)15-19(18-5-2-1-3-6-18)16-26(17-23)20-8-9-20/h1-7,12,19-20,24H,8-11,13-17H2
• InChIKey: HYGXTJGUUUISIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-phenyl-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-cyclopropyl-4-phenyl-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-cyclopropyl-4-phenyl-9-(1H-pyrrol-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28437483
• LogD (pH = 7.4): 1.0784603
• Log P: 3.0719082
• Molar Refractivity: 108.8805 cm^3
• Polarizability: 41.83866 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3