2-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propane-1,3-diol

• ChemBase ID: 593826
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1)C(CO)CO
• Canonical SMILES: OCC(N1CCC2(C1)CCCN(C2)Cc1cccc(c1)OC)CO
• InChI: InChI=1S/C19H30N2O3/c1-24-18-5-2-4-16(10-18)11-20-8-3-6-19(14-20)7-9-21(15-19)17(12-22)13-23/h2,4-5,10,17,22-23H,3,6-9,11-15H2,1H3
• InChIKey: VJPGBXFLGDPPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propane-1,3-diol
• IUPAC Traditional name: 2-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propane-1,3-diol
• Synonyms: 2-[7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-1,3-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1194925
• LogD (pH = 7.4): -1.3397195
• Log P: 0.98431665
• Molar Refractivity: 96.1003 cm^3
• Polarizability: 37.774956 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -2.76
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6