1-(4-benzylpiperazine-1-carbonyl)-6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-azaspiro[2.5]octane

• ChemBase ID: 579453
• Molecular Formular: C29H34ClN3O2
• Molecular Mass: 492.05216
• Monoisotopic Mass: 491.23395502
• SMILES: C1(C(=O)N2CCC3(C(C(=O)N4CCN(Cc5ccccc5)CC4)C3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34ClN3O2/c30-24-8-6-23(7-9-24)29(10-11-29)27(35)33-14-12-28(13-15-33)20-25(28)26(34)32-18-16-31(17-19-32)21-22-4-2-1-3-5-22/h1-9,25H,10-21H2
• InChIKey: IIIMLGKGLFETOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazine-1-carbonyl)-6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-(4-benzylpiperazine-1-carbonyl)-6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-azaspiro[2.5]octane
• Synonyms: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.377498
• LogD (pH = 7.4): 3.749954
• Log P: 3.8991761
• Molar Refractivity: 138.941 cm^3
• Polarizability: 54.11339 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.43
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5