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

• ChemBase ID: 694787
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCn1cncc1)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)CCCn1cncc1
• InChI: InChI=1S/C21H29N5O/c27-20-5-6-21(17-26(20)16-19-4-1-2-9-23-19)7-13-24(14-8-21)11-3-12-25-15-10-22-18-25/h1-2,4,9-10,15,18H,3,5-8,11-14,16-17H2
• InChIKey: PDLUXLQOMSGJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1786387
• LogD (pH = 7.4): -1.563446
• Log P: 0.629872
• Molar Refractivity: 105.8896 cm^3
• Polarizability: 40.97238 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: 0.43
• LOG S: -0.95
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6