(1S,3R)-3-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase ID: 361414
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H17ClN2OS/c16-11-2-4-14-13(6-11)10(8-20-14)7-18-15(19)9-1-3-12(17)5-9/h2,4,6,8-9,12H,1,3,5,7,17H2,(H,18,19)/t9-,12+/m0/s1
• InChIKey: MVGRGDSANOQYOU-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[(5-chloro-1-benzothien-3-yl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878196
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45124727
• LogD (pH = 7.4): -0.046971094
• Log P: 2.5732636
• Molar Refractivity: 82.0483 cm^3
• Polarizability: 33.24677 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: 3.3
• LOG S: -4.27
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3