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

• ChemBase ID: 746915
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC(n1cncc1)C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)CC(n1cncc1)C
• InChI: InChI=1S/C22H29N5O2/c1-18(26-12-9-24-17-26)13-21(29)25-10-6-22(7-11-25)5-4-20(28)27(16-22)15-19-3-2-8-23-14-19/h2-3,8-9,12,14,17-18H,4-7,10-11,13,15-16H2,1H3
• InChIKey: ZWCRPCSWQKCZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35977313
• LogD (pH = 7.4): 0.17605022
• Log P: 0.24177648
• Molar Refractivity: 110.3457 cm^3
• Polarizability: 42.58364 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -2.36
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5