9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 536302
• Molecular Formular: C19H27FN4O
• Molecular Mass: 346.4422832
• Monoisotopic Mass: 346.21688972
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(F)cncc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2ccncc2F)CCC1=O
• InChI: InChI=1S/C19H27FN4O/c1-22-9-4-15(13-22)24-14-19(5-2-18(24)25)6-10-23(11-7-19)17-3-8-21-12-16(17)20/h3,8,12,15H,2,4-7,9-11,13-14H2,1H3
• InChIKey: BZZDQTMEJAIFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4577308
• LogD (pH = 7.4): -0.03896486
• Log P: 0.85770893
• Molar Refractivity: 96.2939 cm^3
• Polarizability: 36.569717 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -3.11
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2