(1R,3S)-7-[1-(thiophene-2-carbonyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 447721
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C1CCN(C(=O)c3sccc3)CC1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C1CCN(CC1)C(=O)c1cccs1)O
• InChI: InChI=1S/C18H26N2O3S/c21-15-12-16(22)18(15)5-9-19(10-6-18)13-3-7-20(8-4-13)17(23)14-2-1-11-24-14/h1-2,11,13,15-16,21-22H,3-10,12H2/t15-,16+
• InChIKey: QNMXLEKXIRWDDX-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[1-(thiophene-2-carbonyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[1-(thiophene-2-carbonyl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[1-(2-thienylcarbonyl)-4-piperidinyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.077973
• LogD (pH = 7.4): -1.4600909
• Log P: 0.094784714
• Molar Refractivity: 94.2227 cm^3
• Polarizability: 36.386444 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.27
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2