3-{[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 710643
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H21N3O2/c1-12-7-16(20-10-12)18(23)21-6-5-14(11-21)8-13-3-2-4-15(9-13)17(19)22/h2-4,7,9-10,14,20H,5-6,8,11H2,1H3,(H2,19,22)
• InChIKey: HINYQXNASUOFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.297303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9843274
• LogD (pH = 7.4): 1.9843282
• Log P: 1.9843282
• Molar Refractivity: 90.3943 cm^3
• Polarizability: 33.54211 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.05
• LOG S: -2.82
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4