1-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 560879
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H30N2O2S/c1-15(23)19-8-16(14-24-19)9-21-11-17(18(12-21)13-22)10-20-6-4-2-3-5-7-20/h8,14,17-18,22H,2-7,9-13H2,1H3/t17-,18-/m1/s1
• InChIKey: ZOHHEDSLCCRXTK-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.476163
• LogD (pH = 7.4): -0.5533545
• Log P: 1.7343521
• Molar Refractivity: 100.5072 cm^3
• Polarizability: 38.88203 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.09
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6