2-(oxolan-2-ylmethyl)-9-[2-(pyrazin-2-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 435904
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1nccnc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1cnccn1
• InChI: InChI=1S/C20H28N4O3/c25-18-3-4-20(15-24(18)14-17-2-1-11-27-17)5-9-23(10-6-20)19(26)12-16-13-21-7-8-22-16/h7-8,13,17H,1-6,9-12,14-15H2
• InChIKey: MZLCCRLRIMBQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-9-[2-(pyrazin-2-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-9-[2-(pyrazin-2-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(pyrazin-2-ylacetyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.49496228
• LogD (pH = 7.4): -0.49495858
• Log P: -0.49495852
• Molar Refractivity: 99.7122 cm^3
• Polarizability: 38.955574 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.85
• LOG S: -2.5
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5