2-(2-methoxyphenyl)-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase ID: 370220
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C19H29N3O2/c1-21-12-5-13-22(15-19(21)8-10-20-11-9-19)18(23)14-16-6-3-4-7-17(16)24-2/h3-4,6-7,20H,5,8-15H2,1-2H3
• InChIKey: YDUPFGZSLAGPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• Synonyms: 11-[(2-methoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.408384
• LogD (pH = 7.4): -2.1499557
• Log P: 0.5683386
• Molar Refractivity: 96.4059 cm^3
• Polarizability: 37.747494 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.49
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3