2-(1-methylpyrrolidin-3-yl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 485127
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(ncc1)SC)CC2)C1CN(CC1)C
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C19H29N5OS/c1-22-10-5-15(13-22)24-14-19(6-3-17(24)25)7-11-23(12-8-19)16-4-9-20-18(21-16)26-2/h4,9,15H,3,5-8,10-14H2,1-2H3
• InChIKey: FVZZAFWNUUSBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-3-yl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(1-methylpyrrolidin-3-yl)-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(1-methylpyrrolidin-3-yl)-9-[2-(methylthio)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0368052
• LogD (pH = 7.4): 1.0429215
• Log P: 1.9106297
• Molar Refractivity: 107.9171 cm^3
• Polarizability: 40.926235 Å^3
• Polar Surface Area: 52.57 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: 1.86
• LOG S: -3.53
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3