1-[(3S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 779891
• Molecular Formular: C18H25F2N3O2
• Molecular Mass: 353.4068064
• Monoisotopic Mass: 353.1914835
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C18H25F2N3O2/c1-11(2)13-9-23(10-15(13)21-18(25)22(3)4)16(24)8-12-6-5-7-14(19)17(12)20/h5-7,11,13,15H,8-10H2,1-4H3,(H,21,25)/t13-,15+/m0/s1
• InChIKey: JQNAIGKJFTUANX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(2,3-difluorophenyl)acetyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8315899
• LogD (pH = 7.4): 1.8315899
• Log P: 1.83159
• Molar Refractivity: 91.4103 cm^3
• Polarizability: 34.662735 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.92
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4