2-cyclopentyl-9-[3-(pyridin-3-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 780044
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCc1cnccc1)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)CCCc1cccnc1
• InChI: InChI=1S/C22H33N3O/c26-21-9-10-22(18-25(21)20-7-1-2-8-20)11-15-24(16-12-22)14-4-6-19-5-3-13-23-17-19/h3,5,13,17,20H,1-2,4,6-12,14-16,18H2
• InChIKey: IOEFNFUNLHWPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-9-[3-(pyridin-3-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-9-[3-(pyridin-3-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-9-(3-pyridin-3-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8296838
• LogD (pH = 7.4): 0.70686585
• Log P: 2.6694453
• Molar Refractivity: 105.3751 cm^3
• Polarizability: 41.21498 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5