methyl 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)acetate

• ChemBase ID: 614867
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(Cc2ccc(OCC(=O)OC)cc2)CCC2(CC1)CCNCC2
• Canonical SMILES: COC(=O)COc1ccc(cc1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28N2O3/c1-23-18(22)15-24-17-4-2-16(3-5-17)14-21-12-8-19(9-13-21)6-10-20-11-7-19/h2-5,20H,6-15H2,1H3
• InChIKey: ZKCZXAWWCVHTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)acetate
• Synonyms: methyl [4-(3,9-diazaspiro[5.5]undec-3-ylmethyl)phenoxy]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5743136
• LogD (pH = 7.4): -2.3942485
• Log P: 1.6783367
• Molar Refractivity: 94.3135 cm^3
• Polarizability: 37.300083 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -1.96
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6