4-[(1S,3R)-3-aminocyclopentaneamido]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 491437
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(c(N2CCCC2)cc(NC(=O)[C@@H]2C[C@H](N)CC2)cc1)C(=O)N
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(c(c1)N1CCCC1)C(=O)N
• InChI: InChI=1S/C17H24N4O2/c18-12-4-3-11(9-12)17(23)20-13-5-6-14(16(19)22)15(10-13)21-7-1-2-8-21/h5-6,10-12H,1-4,7-9,18H2,(H2,19,22)(H,20,23)/t11-,12+/m0/s1
• InChIKey: FMJIOBDPEAUUTR-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3R)-3-aminocyclopentaneamido]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 4-[(1S,3R)-3-aminocyclopentaneamido]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: 4-({[(1S*,3R*)-3-aminocyclopentyl]carbonyl}amino)-2-(1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.273862
• LogD (pH = 7.4): -1.8694344
• Log P: 0.75077105
• Molar Refractivity: 91.8972 cm^3
• Polarizability: 33.988594 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.08
• LOG S: -2.75
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4