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

• ChemBase ID: 774028
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: N1(C(=O)c2c[nH]cc2)CC(C2(CC1)CCN(Cc1cnc(nc1)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnc(nc1)N)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H28N6O2/c21-19-23-9-15(10-24-19)12-25-6-2-20(3-7-25)4-8-26(13-17(20)14-27)18(28)16-1-5-22-11-16/h1,5,9-11,17,22,27H,2-4,6-8,12-14H2,(H2,21,23,24)
• InChIKey: AUKXYVAAERPMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624612
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.172299
• LogD (pH = 7.4): -1.4116954
• Log P: -0.34766784
• Molar Refractivity: 109.604 cm^3
• Polarizability: 40.77891 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.24
• LOG S: -1.4
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 4