9-(6-aminopyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 584720
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(cc1)N)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H25N5O2/c22-18-2-1-17(13-24-18)20(28)25-11-7-21(8-12-25)6-3-19(27)26(15-21)14-16-4-9-23-10-5-16/h1-2,4-5,9-10,13H,3,6-8,11-12,14-15H2,(H2,22,24)
• InChIKey: UTSFSBGUZYEDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(6-aminopyridin-3-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08405068
• LogD (pH = 7.4): 0.20587859
• Log P: 0.21044143
• Molar Refractivity: 107.4046 cm^3
• Polarizability: 40.27395 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: 0.04
• LOG S: -2.01
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3