8-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 502919
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C3CC3)ncn1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H27N5O/c28-21-6-8-22(15-27(21)13-17-3-1-9-23-12-17)7-2-10-26(14-22)20-11-19(18-4-5-18)24-16-25-20/h1,3,9,11-12,16,18H,2,4-8,10,13-15H2
• InChIKey: MFJHMMLNSFBVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6-cyclopropyl-4-pyrimidinyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8199248
• LogD (pH = 7.4): 2.2036972
• Log P: 2.2106547
• Molar Refractivity: 108.9189 cm^3
• Polarizability: 41.250435 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -2.02
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4