3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 724000
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(nc(N2CCC3(CC2)CCNCC3)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC2(CC1)CCNCC2)N1CCCC1
• InChI: InChI=1S/C18H27N5O/c24-17(23-9-1-2-10-23)15-13-20-14-16(21-15)22-11-5-18(6-12-22)3-7-19-8-4-18/h13-14,19H,1-12H2
• InChIKey: GYXYPLLKMWUWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Polarizability: 35.802208 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6034138
• LogD (pH = 7.4): -2.130215
• Log P: 0.6275307
• Molar Refractivity: 94.923 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.29