N-(3-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 541608
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1c(c(NC(=O)c2occc2)ccc1)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C18H21N3O3/c1-11-14(17(22)20-13-8-7-12(19)10-13)4-2-5-15(11)21-18(23)16-6-3-9-24-16/h2-6,9,12-13H,7-8,10,19H2,1H3,(H,20,22)(H,21,23)/t12-,13-/m1/s1
• InChIKey: YGIKGPBUSSAZKV-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• Synonyms: N-[3-({[(1R*,3R*)-3-aminocyclopentyl]amino}carbonyl)-2-methylphenyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.046782
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5172744
• LogD (pH = 7.4): -0.96647996
• Log P: 1.184298
• Molar Refractivity: 92.6953 cm^3
• Polarizability: 34.42579 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -2.98
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4