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

• ChemBase ID: 505909
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1)C(C(=C)C)(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-17(2)21(3,4)20(27)24-13-5-9-22(15-24)10-6-19(26)25(16-22)14-18-7-11-23-12-8-18/h7-8,11-12H,1,5-6,9-10,13-16H2,2-4H3
• InChIKey: IOFMZTHITRVIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0381858
• LogD (pH = 7.4): 2.146174
• Log P: 2.1477938
• Molar Refractivity: 106.3526 cm^3
• Polarizability: 41.44954 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -2.55
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4