3-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 685726
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCc1csc(n1)N
• InChI: InChI=1S/C18H22N4O2S/c19-17(24)14-3-1-2-12(9-14)8-13-6-7-22(10-13)16(23)5-4-15-11-25-18(20)21-15/h1-3,9,11,13H,4-8,10H2,(H2,19,24)(H2,20,21)
• InChIKey: BEDNSOGTAPCJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.488801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2226683
• LogD (pH = 7.4): 1.2829592
• Log P: 1.2837883
• Molar Refractivity: 98.3275 cm^3
• Polarizability: 36.903038 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.76
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 6