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

• ChemBase ID: 486472
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)CCCn1cncc1
• Canonical SMILES: O=C1CCC2(CN1CCCn1ccnc1)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C21H30N6O/c22-20-18(3-1-8-24-20)15-25-12-6-21(7-13-25)5-4-19(28)27(16-21)11-2-10-26-14-9-23-17-26/h1,3,8-9,14,17H,2,4-7,10-13,15-16H2,(H2,22,24)
• InChIKey: BRJJIFIVFRBVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0465083
• LogD (pH = 7.4): -0.7741271
• Log P: 0.31393173
• Molar Refractivity: 111.4257 cm^3
• Polarizability: 42.193237 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.37
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6