(3S,4R)-3-methoxy-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-amine

• ChemBase ID: 644374
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C13H17N3O2S/c1-18-11-7-16(4-2-8(11)14)13(17)10-6-12-9(15-10)3-5-19-12/h3,5-6,8,11,15H,2,4,7,14H2,1H3/t8-,11+/m1/s1
• InChIKey: UELSWWZFLINJRK-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.926091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6235855
• LogD (pH = 7.4): -1.5324618
• Log P: -0.06873759
• Molar Refractivity: 74.0138 cm^3
• Polarizability: 29.561075 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.07
• LOG S: -2.61
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2