9-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 768191
• Molecular Formular: C24H28FN3O
• Molecular Mass: 393.4970232
• Monoisotopic Mass: 393.22164075
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)C/C=C/c1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H28FN3O/c25-22-5-3-20(4-6-22)2-1-15-27-16-11-24(12-17-27)10-7-23(29)28(19-24)18-21-8-13-26-14-9-21/h1-6,8-9,13-14H,7,10-12,15-19H2/b2-1+
• InChIKey: CUKUUVLXGJJJBL-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.054760963
• LogD (pH = 7.4): 1.9098625
• Log P: 3.0586042
• Molar Refractivity: 114.7535 cm^3
• Polarizability: 43.718735 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.19
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5