[9-(2-phenylethyl)-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 456071
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C2(CC1)CCN(CC2)CCc1ccccc1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCc1ccccc1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C23H31N3O2/c27-18-21-17-26(22(28)20-6-11-24-16-20)15-10-23(21)8-13-25(14-9-23)12-7-19-4-2-1-3-5-19/h1-6,11,16,21,24,27H,7-10,12-15,17-18H2
• InChIKey: KDQDYTUXGZXKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(2-phenylethyl)-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(2-phenylethyl)-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(2-phenylethyl)-3-(1H-pyrrol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3981209
• LogD (pH = 7.4): -0.21068439
• Log P: 2.0146437
• Molar Refractivity: 113.0483 cm^3
• Polarizability: 43.17885 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -2.6
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5