[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 690756
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cscc1
• InChI: InChI=1S/C15H22N2O2S/c18-10-14-9-17(15(19)12-3-6-20-11-12)8-13(14)7-16-4-1-2-5-16/h3,6,11,13-14,18H,1-2,4-5,7-10H2/t13-,14-/m1/s1
• InChIKey: IVXMMNXAJAQKCC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(1-pyrrolidinylmethyl)-1-(3-thienylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8431714
• LogD (pH = 7.4): -1.4770527
• Log P: 0.5117235
• Molar Refractivity: 81.4474 cm^3
• Polarizability: 30.947197 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.21
• LOG S: -2.84
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4