2-(cyclopropylmethyl)-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 355480
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)F)C)CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H27FN2O2/c1-15-12-17(22)4-5-18(15)20(26)23-10-8-21(9-11-23)7-6-19(25)24(14-21)13-16-2-3-16/h4-5,12,16H,2-3,6-11,13-14H2,1H3
• InChIKey: MVJHPPUHRMVWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5924816
• LogD (pH = 7.4): 2.592482
• Log P: 2.592482
• Molar Refractivity: 99.2915 cm^3
• Polarizability: 37.56435 Å^3
• Polar Surface Area: 40.62 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: 2.21
• LOG S: -3.7
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3