1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}but-3-en-1-one

• ChemBase ID: 859247
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CC=C)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: C=CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H30N2O3/c1-4-7-19(24)23-13-11-21(16-23)10-6-12-22(15-21)14-17-8-5-9-18(25-2)20(17)26-3/h4-5,8-9H,1,6-7,10-16H2,2-3H3
• InChIKey: OXNTVVMQXVUVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}but-3-en-1-one
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}but-3-en-1-one
• Synonyms: 2-(3-butenoyl)-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3254089
• LogD (pH = 7.4): 1.4454241
• Log P: 2.2150931
• Molar Refractivity: 103.8519 cm^3
• Polarizability: 40.337334 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.08
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4