{3-cyclobutanecarbonyl-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 496465
• Molecular Formular: C21H32N2O2S
• Molecular Mass: 376.55598
• Monoisotopic Mass: 376.21844927
• SMILES: N1(C(=O)C2CCC2)CC(C2(CC1)CCN(Cc1sc(cc1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(s1)C)C(=O)C1CCC1
• InChI: InChI=1S/C21H32N2O2S/c1-16-5-6-19(26-16)14-22-10-7-21(8-11-22)9-12-23(13-18(21)15-24)20(25)17-3-2-4-17/h5-6,17-18,24H,2-4,7-15H2,1H3
• InChIKey: PAARWXLOULNVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-cyclobutanecarbonyl-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {3-cyclobutanecarbonyl-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: {3-(cyclobutylcarbonyl)-9-[(5-methyl-2-thienyl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.412909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79907763
• LogD (pH = 7.4): 0.51808107
• Log P: 2.575031
• Molar Refractivity: 106.8104 cm^3
• Polarizability: 41.374016 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.68
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4