[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 453394
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)cc(sc1)CC
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)CC)C
• InChI: InChI=1S/C16H26N2O2S/c1-4-15-6-12(11-21-15)16(20)18-8-13(7-17(3)5-2)14(9-18)10-19/h6,11,13-14,19H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: RGLFEVPDGDYKSU-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(5-ethyl-3-thienyl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -2.35
• Polar Surface Area: 43.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8265706
• LogD (pH = 7.4): -0.52535826
• Log P: 1.5531635
• Molar Refractivity: 88.2353 cm^3
• Polarizability: 33.42641 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6