9-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 343639
• Molecular Formular: C22H32FN3O
• Molecular Mass: 373.5073832
• Monoisotopic Mass: 373.25294088
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cc(c(cc2)C)F)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H32FN3O/c1-17-3-4-19(13-20(17)23)14-25-12-11-24(2)22(16-25)8-7-21(27)26(10-9-22)15-18-5-6-18/h3-4,13,18H,5-12,14-16H2,1-2H3
• InChIKey: PFAFNIJSVBLLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-4-(3-fluoro-4-methylbenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38371018
• LogD (pH = 7.4): 1.2873935
• Log P: 2.7145002
• Molar Refractivity: 107.4612 cm^3
• Polarizability: 41.43923 Å^3
• Polar Surface Area: 26.79 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: 2.69
• LOG S: -4.22
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4