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

• ChemBase ID: 461340
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCC1OCCC1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)COCC1CCCO1
• InChI: InChI=1S/C22H31N3O4/c26-20-6-7-22(17-25(20)14-18-4-1-2-10-23-18)8-11-24(12-9-22)21(27)16-28-15-19-5-3-13-29-19/h1-2,4,10,19H,3,5-9,11-17H2
• InChIKey: HVCFWWRUZWIBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.22
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 0.1

JChem

• Molar Refractivity: 108.063 cm^3
• Polarizability: 42.377514 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.819115
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.116660826
• LogD (pH = 7.4): 0.13411967
• Log P: 0.13434722