2-[(4-chlorophenyl)methyl]-8-[3-(1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 714481
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCn1cncc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)CCCn1cncc1
• InChI: InChI=1S/C21H27ClN4O/c22-19-4-2-18(3-5-19)15-26-16-21(14-20(26)27)6-11-24(12-7-21)9-1-10-25-13-8-23-17-25/h2-5,8,13,17H,1,6-7,9-12,14-16H2
• InChIKey: SCYXJPQKFLVHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-8-[3-(1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-8-[3-(imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(4-chlorobenzyl)-8-[3-(1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8143399
• LogD (pH = 7.4): -0.13313788
• Log P: 1.9255486
• Molar Refractivity: 108.7725 cm^3
• Polarizability: 41.892525 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6