(1S,3R)-3-amino-N-(2-methanesulfonamido-5-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase ID: 743376
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(Nc1c(NC(=O)[C@@H]2C[C@H](N)CC2)cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1CC[C@H](C1)N)NS(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-21-11-5-6-12(17-22(2,19)20)13(8-11)16-14(18)9-3-4-10(15)7-9/h5-6,8-10,17H,3-4,7,15H2,1-2H3,(H,16,18)/t9-,10+/m0/s1
• InChIKey: CIOOXJNUFCBLOU-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2-methanesulfonamido-5-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2-methanesulfonamido-5-methoxyphenyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{5-methoxy-2-[(methylsulfonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.017871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7558029
• LogD (pH = 7.4): -2.0249865
• Log P: -0.57247233
• Molar Refractivity: 83.9956 cm^3
• Polarizability: 33.09122 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.17
• LOG S: -3.04
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 4