2-cyclopropyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 570019
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncccn1)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1ncccn1
• InChI: InChI=1S/C17H24N4O/c22-16-4-5-17(13-21(16)14-2-3-14)6-10-20(11-7-17)12-15-18-8-1-9-19-15/h1,8-9,14H,2-7,10-13H2
• InChIKey: WDFXZADAJIPPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17898782
• LogD (pH = 7.4): 0.79888994
• Log P: 0.8488444
• Molar Refractivity: 85.149 cm^3
• Polarizability: 33.026474 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.04
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3