[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 861503
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cscc1
• InChI: InChI=1S/C17H26N2O3S/c1-12-5-18(6-13(2)22-12)7-15-8-19(9-16(15)10-20)17(21)14-3-4-23-11-14/h3-4,11-13,15-16,20H,5-10H2,1-2H3/t12-,13+,15-,16-/m1/s1
• InChIKey: DGOXTZRKESCTKB-OCVGTWLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-thienylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4859567
• LogD (pH = 7.4): 0.22664861
• Log P: 0.7205757
• Molar Refractivity: 91.8185 cm^3
• Polarizability: 35.335663 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.06
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4