2-methyl-8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 551111
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C20H27N3O2/c1-22-14-20(12-18(22)24)7-10-23(11-8-20)19(25)17-5-3-2-4-16(17)15-6-9-21-13-15/h2-5,15,21H,6-14H2,1H3
• InChIKey: MXABIQDMIPNCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-methyl-8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-methyl-8-[2-(3-pyrrolidinyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7850091
• LogD (pH = 7.4): -2.4204216
• Log P: 0.4496629
• Molar Refractivity: 98.2339 cm^3
• Polarizability: 37.57037 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: -0.14
• LOG S: -2.88
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2