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

• ChemBase ID: 700240
• Molecular Formular: C21H33FN4O
• Molecular Mass: 376.5113232
• Monoisotopic Mass: 376.26383992
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C21H33FN4O/c1-15(2)17-13-26(14-19(17)23-21(27)24(3)4)16-9-11-25(12-10-16)20-8-6-5-7-18(20)22/h5-8,15-17,19H,9-14H2,1-4H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: JAVBEORDFDNRJI-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7765549
• LogD (pH = 7.4): 0.65784055
• Log P: 2.5455804
• Molar Refractivity: 108.1504 cm^3
• Polarizability: 41.161476 Å^3
• Polar Surface Area: 38.82 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: 3.77
• LOG S: -5.16
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4