(1S,3R)-3-amino-N-(1-benzothiophen-5-ylmethyl)cyclopentane-1-carboxamide

• ChemBase ID: 323739
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCc1cc2c(scc2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H18N2OS/c16-13-3-2-12(8-13)15(18)17-9-10-1-4-14-11(7-10)5-6-19-14/h1,4-7,12-13H,2-3,8-9,16H2,(H,17,18)/t12-,13+/m0/s1
• InChIKey: SEVXZDKLABHJFK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(1-benzothiophen-5-ylmethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(1-benzothiophen-5-ylmethyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(1-benzothien-5-ylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.767434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.055292
• LogD (pH = 7.4): -0.651017
• Log P: 1.9692189
• Molar Refractivity: 77.2435 cm^3
• Polarizability: 31.392448 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.71
• LOG S: -3.52
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3