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

• ChemBase ID: 424759
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C(C)C)ccc1)CCC2)Cc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O/c1-18(2)20-7-3-8-21(25-20)26-13-5-10-23(16-26)11-9-22(28)27(17-23)15-19-6-4-12-24-14-19/h3-4,6-8,12,14,18H,5,9-11,13,15-17H2,1-2H3
• InChIKey: PORFVEDZNBUFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[6-(propan-2-yl)pyridin-2-yl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-isopropylpyridin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6-isopropyl-2-pyridinyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0292997
• LogD (pH = 7.4): 3.2710776
• Log P: 3.3802185
• Molar Refractivity: 111.8999 cm^3
• Polarizability: 42.877316 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -2.97
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4