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

• ChemBase ID: 585875
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)c2[nH]ccc2)CC(C2(CC1)CCN(Cc1ccccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccccc1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C22H29N3O2/c26-17-19-16-25(21(27)20-7-4-11-23-20)14-10-22(19)8-12-24(13-9-22)15-18-5-2-1-3-6-18/h1-7,11,19,23,26H,8-10,12-17H2
• InChIKey: BANOHIMKGCVSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3593316
• LogD (pH = 7.4): 0.35410875
• Log P: 1.6459836
• Molar Refractivity: 108.1708 cm^3
• Polarizability: 41.411423 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.17
• LOG S: -3.04
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4