9-[2-(diethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 540564
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(CC)CC)CC2)Cc1ccncc1
• Canonical SMILES: CCN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CC
• InChI: InChI=1S/C21H32N4O2/c1-3-23(4-2)16-20(27)24-13-9-21(10-14-24)8-5-19(26)25(17-21)15-18-6-11-22-12-7-18/h6-7,11-12H,3-5,8-10,13-17H2,1-2H3
• InChIKey: XDQBJJNVHPETOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(diethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(diethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(N,N-diethylglycyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.207274
• LogD (pH = 7.4): -0.33070475
• Log P: 0.41352224
• Molar Refractivity: 106.8033 cm^3
• Polarizability: 41.37699 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -1.58
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6