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

• ChemBase ID: 860453
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccncc1)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2ccncc2)CCC1=O
• InChI: InChI=1S/C19H29N3O/c1-2-3-13-22-16-19(9-5-18(22)23)8-4-12-21(15-19)14-17-6-10-20-11-7-17/h6-7,10-11H,2-5,8-9,12-16H2,1H3
• InChIKey: PHOPVELDEBKHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8035031
• LogD (pH = 7.4): 0.952406
• Log P: 2.06132
• Molar Refractivity: 93.3255 cm^3
• Polarizability: 36.490025 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: 2.18
• LOG S: -2.06
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5