N-[(1R,3R)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase ID: 484833
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H27N3O2/c1-12-6-8-20(9-7-12)11-15-4-5-16(22-15)17(21)19-14-3-2-13(18)10-14/h4-5,12-14H,2-3,6-11,18H2,1H3,(H,19,21)/t13-,14-/m1/s1
• InChIKey: QZOPLDGMJJEBHM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5-[(4-methylpiperidin-1-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.551902
• LogD (pH = 7.4): -2.2435918
• Log P: 0.8948995
• Molar Refractivity: 87.2314 cm^3
• Polarizability: 33.723843 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.24
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4