2-(cyclopropylmethyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 844889
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c2n(nc1CN1CCC3(CN(C(=O)CC3)CC3CC3)CC1)cccn2
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C19H26N6O/c26-17-4-5-19(14-24(17)12-15-2-3-15)6-10-23(11-7-19)13-16-21-18-20-8-1-9-25(18)22-16/h1,8-9,15H,2-7,10-14H2
• InChIKey: OPFUZHUCKMJCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5476154
• LogD (pH = 7.4): 1.4708325
• Log P: 1.513831
• Molar Refractivity: 110.7624 cm^3
• Polarizability: 37.85779 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.91
• LOG S: -2.56
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 4