3-(1,3-benzothiazol-5-yl)-1-[(3R)-1-benzylpyrrolidin-3-yl]-1-methylurea

• ChemBase ID: 418163
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: C(=O)(N([C@H]1CN(CC1)Cc1ccccc1)C)Nc1cc2ncsc2cc1
• Canonical SMILES: O=C(N([C@@H]1CCN(C1)Cc1ccccc1)C)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H22N4OS/c1-23(17-9-10-24(13-17)12-15-5-3-2-4-6-15)20(25)22-16-7-8-19-18(11-16)21-14-26-19/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,22,25)/t17-/m1/s1
• InChIKey: TZUKVQJEQCGVNI-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-5-yl)-1-[(3R)-1-benzylpyrrolidin-3-yl]-1-methylurea
• IUPAC Traditional name: 3-(1,3-benzothiazol-5-yl)-1-[(3R)-1-benzylpyrrolidin-3-yl]-1-methylurea
• Synonyms: N'-1,3-benzothiazol-5-yl-N-[(3R)-1-benzylpyrrolidin-3-yl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.892722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3568048
• LogD (pH = 7.4): 2.1209617
• Log P: 3.1563082
• Molar Refractivity: 105.6601 cm^3
• Polarizability: 41.239326 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.97
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4