[9-(3-methoxypropyl)-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 840166
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C2(CC1)CCN(CC2)CCCOC)CO
• Canonical SMILES: COCCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C19H31N3O3/c1-25-12-2-8-21-9-4-19(5-10-21)6-11-22(14-17(19)15-23)18(24)16-3-7-20-13-16/h3,7,13,17,20,23H,2,4-6,8-12,14-15H2,1H3
• InChIKey: OOHFXSOGJGIKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(3-methoxypropyl)-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(3-methoxypropyl)-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(3-methoxypropyl)-3-(1H-pyrrol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3310292
• LogD (pH = 7.4): -1.9436551
• Log P: 0.01449357
• Molar Refractivity: 99.5896 cm^3
• Polarizability: 38.043926 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.0
• LOG S: -2.2
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 6