9-(pentan-3-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 866252
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)C(CC)CC)CCc1ccncc1
• Canonical SMILES: CCC(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)CC
• InChI: InChI=1S/C21H33N3O/c1-3-19(4-2)23-15-10-21(11-16-23)9-5-20(25)24(17-21)14-8-18-6-12-22-13-7-18/h6-7,12-13,19H,3-5,8-11,14-17H2,1-2H3
• InChIKey: HFPTYYNFJOROPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(pentan-3-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(pentan-3-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1-ethylpropyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9033478
• LogD (pH = 7.4): -0.047962334
• Log P: 2.6886024
• Molar Refractivity: 102.5763 cm^3
• Polarizability: 40.180305 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -3.1
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6