{9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 702397
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H28N4O3/c1-15-10-18(27-22-15)13-23-7-3-20(4-8-23)5-9-24(12-17(20)14-25)19(26)16-2-6-21-11-16/h2,6,10-11,17,21,25H,3-5,7-9,12-14H2,1H3
• InChIKey: AKUHVGDQBONZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-pyrrole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(3-methylisoxazol-5-yl)methyl]-3-(1H-pyrrol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.654832
• LogD (pH = 7.4): -0.89046365
• Log P: 0.14189915
• Molar Refractivity: 104.2043 cm^3
• Polarizability: 39.181595 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.48
• LOG S: -1.95
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 4