8-(6-aminopyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 824772
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cnc(cc1)N)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H25N5O2/c22-18-6-5-16(12-24-18)20(28)25-11-3-8-21(14-25)9-7-19(27)26(15-21)13-17-4-1-2-10-23-17/h1-2,4-6,10,12H,3,7-9,11,13-15H2,(H2,22,24)
• InChIKey: MFLUHUMGIPIPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(6-amino-3-pyridinyl)carbonyl]-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24530299
• LogD (pH = 7.4): 0.44465113
• Log P: 0.44782078
• Molar Refractivity: 106.7284 cm^3
• Polarizability: 40.275036 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -2.12
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3