2-[7-(hydroxymethyl)-9-(3-methoxypropyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol

• ChemBase ID: 786360
• Molecular Formular: C16H32N2O3
• Molecular Mass: 300.43688
• Monoisotopic Mass: 300.24129289
• SMILES: C12(C(CN(CC1)CCCOC)CO)CCN(CC2)CCO
• Canonical SMILES: COCCCN1CCC2(C(C1)CO)CCN(CC2)CCO
• InChI: InChI=1S/C16H32N2O3/c1-21-12-2-6-18-9-5-16(15(13-18)14-20)3-7-17(8-4-16)10-11-19/h15,19-20H,2-14H2,1H3
• InChIKey: CVPUJHQHUSTKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(hydroxymethyl)-9-(3-methoxypropyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[7-(hydroxymethyl)-9-(3-methoxypropyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanol
• Synonyms: 2-[7-(hydroxymethyl)-9-(3-methoxypropyl)-3,9-diazaspiro[5.5]undec-3-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.3404193
• LogD (pH = 7.4): -4.6219487
• Log P: -0.8365613
• Molar Refractivity: 86.1814 cm^3
• Polarizability: 33.726692 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -0.45
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7