(2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 778377
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1scc(c1)CN1CCCC1)N
• InChI: InChI=1S/C16H26N4OS/c1-18-16(21)15-7-13(17)9-20(15)10-14-6-12(11-22-14)8-19-4-2-3-5-19/h6,11,13,15H,2-5,7-10,17H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: PIVVOAXHNFDEQJ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.692831
• LogD (pH = 7.4): -2.9187841
• Log P: 0.4326093
• Molar Refractivity: 90.6395 cm^3
• Polarizability: 35.404106 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.1
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5