2-methyl-9-[4-(pyrrolidin-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 694962
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)C1CNCC1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C21H29N3O2/c1-23-15-21(8-6-19(23)25)9-12-24(13-10-21)20(26)17-4-2-16(3-5-17)18-7-11-22-14-18/h2-5,18,22H,6-15H2,1H3
• InChIKey: MKHJRGNPGSQDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-[4-(pyrrolidin-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-[4-(pyrrolidin-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-[4-(3-pyrrolidinyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.344838
• LogD (pH = 7.4): -2.1598003
• Log P: 0.89423156
• Molar Refractivity: 102.8349 cm^3
• Polarizability: 39.4101 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -3.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2