(1S,3R)-3-amino-N-{3-[methyl(phenyl)amino]propyl}cyclopentane-1-carboxamide

• ChemBase ID: 830692
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCN(c1ccccc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C16H25N3O/c1-19(15-6-3-2-4-7-15)11-5-10-18-16(20)13-8-9-14(17)12-13/h2-4,6-7,13-14H,5,8-12,17H2,1H3,(H,18,20)/t13-,14+/m0/s1
• InChIKey: IIKUFHVUJGGZNK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{3-[methyl(phenyl)amino]propyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{3-[methyl(phenyl)amino]propyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{3-[methyl(phenyl)amino]propyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.21872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9542241
• LogD (pH = 7.4): -1.2864394
• Log P: 1.3384454
• Molar Refractivity: 82.6738 cm^3
• Polarizability: 31.89571 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.2
• LOG S: -2.23
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6