9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 842363
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)CCC)CC2)Cc1ccncc1
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-2-12-26-15-11-24-20(26)17-25-13-7-22(8-14-25)6-3-21(28)27(18-22)16-19-4-9-23-10-5-19/h4-5,9-11,15H,2-3,6-8,12-14,16-18H2,1H3
• InChIKey: XGIURYIMDUXFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1-propylimidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.52450734
• LogD (pH = 7.4): 1.0711082
• Log P: 1.3636894
• Molar Refractivity: 110.6696 cm^3
• Polarizability: 42.81068 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -1.99
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6