1'-[2-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]

• ChemBase ID: 482110
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C24H26N2O/c27-23(21-7-3-2-6-20(21)19-10-14-25-17-19)26-15-12-24(13-16-26)11-9-18-5-1-4-8-22(18)24/h1-9,11,19,25H,10,12-17H2
• InChIKey: CDWUWYBVGLPAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-[2-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]
• Synonyms: 1'-[2-(3-pyrrolidinyl)benzoyl]spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11672658
• LogD (pH = 7.4): 0.48131478
• Log P: 3.3513985
• Molar Refractivity: 111.2891 cm^3
• Polarizability: 42.136795 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