8-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 557317
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(CCN1CCOCC1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)CCN1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c26-20-5-7-21(18-25(20)16-19-4-1-2-8-22-19)6-3-9-24(17-21)11-10-23-12-14-27-15-13-23/h1-2,4,8H,3,5-7,9-18H2
• InChIKey: BXRQSKWUEXTCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[2-(4-morpholinyl)ethyl]-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.57
• LOG S: -1.1
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.6532698
• LogD (pH = 7.4): -1.0885347
• Log P: 0.6190369
• Molar Refractivity: 106.0233 cm^3
• Polarizability: 41.65918 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0