1'-[4-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]

• ChemBase ID: 477963
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: C(=O)(N1CCC2(C=Cc3c2cccc3)CC1)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C24H26N2O/c27-23(20-7-5-18(6-8-20)21-10-14-25-17-21)26-15-12-24(13-16-26)11-9-19-3-1-2-4-22(19)24/h1-9,11,21,25H,10,12-17H2
• InChIKey: SVFYJTVRWHDLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[4-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-[4-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]
• Synonyms: 1'-[4-(3-pyrrolidinyl)benzoyl]spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1123291
• LogD (pH = 7.4): 0.29736724
• Log P: 3.3513985
• Molar Refractivity: 111.2891 cm^3
• Polarizability: 42.13573 Å^3
• Polar Surface Area: 32.34 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: 2.81
• LOG S: -4.21
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2