2-cyclopropyl-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 504953
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1)C)CC2)C1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H28N2O/c1-16-3-2-4-17(13-16)14-21-11-9-20(10-12-21)8-7-19(23)22(15-20)18-5-6-18/h2-4,13,18H,5-12,14-15H2,1H3
• InChIKey: RIAIGAUNZGPASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-(3-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.52180624
• LogD (pH = 7.4): 0.9506891
• Log P: 2.7781718
• Molar Refractivity: 94.0152 cm^3
• Polarizability: 36.592392 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.85
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3