9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 395114
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC1CCCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)CCC1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-18-14-25-20(15-24-18)16-27-17-23(9-8-22(27)29)10-12-26(13-11-23)21(28)7-6-19-4-2-3-5-19/h14-15,19H,2-13,16-17H2,1H3
• InChIKey: YXAOETXXDUGNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1056656
• LogD (pH = 7.4): 1.105681
• Log P: 1.1056812
• Molar Refractivity: 111.5668 cm^3
• Polarizability: 43.681274 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.9
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5