2-cyclopropyl-9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 691696
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C1CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H32N2O2/c1-16-17(2)20(26-3)7-4-18(16)14-23-12-10-22(11-13-23)9-8-21(25)24(15-22)19-5-6-19/h4,7,19H,5-6,8-15H2,1-3H3
• InChIKey: FTHCVYATDVZMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-(4-methoxy-2,3-dimethylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12250018
• LogD (pH = 7.4): 1.4113125
• Log P: 3.1339219
• Molar Refractivity: 105.5196 cm^3
• Polarizability: 40.86398 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -4.49
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4