9-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 760589
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2c(ncn1)CCC2)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H27N5O/c28-20-6-7-22(15-27(20)14-17-3-2-10-23-13-17)8-11-26(12-9-22)21-18-4-1-5-19(18)24-16-25-21/h2-3,10,13,16H,1,4-9,11-12,14-15H2
• InChIKey: KHLLYWUJULPQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6294296
• LogD (pH = 7.4): 2.018091
• Log P: 2.0251825
• Molar Refractivity: 109.5396 cm^3
• Polarizability: 41.174496 Å^3
• Polar Surface Area: 62.22 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: 1.58
• LOG S: -2.0
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3