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

• ChemBase ID: 322414
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1cncc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H29N5O2/c28-20(2-1-12-25-15-11-24-18-25)26-13-7-22(8-14-26)6-3-21(29)27(17-22)16-19-4-9-23-10-5-19/h4-5,9-11,15,18H,1-3,6-8,12-14,16-17H2
• InChIKey: DYVMENZFSBTLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.18
• LOG S: -2.25
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 110.6819 cm^3
• Polarizability: 42.58364 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5286057
• LogD (pH = 7.4): 0.043544777
• Log P: 0.113862656