1-[(3S,4R)-1-(1-benzofuran-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 492644
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)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)c1ccc2c(c1)cco2)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)15-10-22(11-16(15)20-19(24)21(3)4)18(23)14-5-6-17-13(9-14)7-8-25-17/h5-9,12,15-16H,10-11H2,1-4H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: HKAHZCZFPJEDOJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(1-benzofuran-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(1-benzofuran-5-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(1-benzofuran-5-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7251439
• LogD (pH = 7.4): 1.7251441
• Log P: 1.7251443
• Molar Refractivity: 95.7672 cm^3
• Polarizability: 37.567963 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.36
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3