[(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 501942
• Molecular Formular: C19H33N3OS
• Molecular Mass: 351.54982
• Monoisotopic Mass: 351.23443369
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C19H33N3OS/c1-20(2)9-16-8-19(24-15-16)13-22-11-17(18(12-22)14-23)10-21-6-4-3-5-7-21/h8,15,17-18,23H,3-7,9-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QFMRWXSPVUAXLL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.145934
• LogD (pH = 7.4): -1.9911615
• Log P: 1.6735327
• Molar Refractivity: 104.0461 cm^3
• Polarizability: 40.34037 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -1.96
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7