1-[(3S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 458079
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc(cc1)c1c(C#N)cccc1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)19-13-26(14-20(19)24-22(27)25(3)4)12-17-9-10-21(28-17)18-8-6-5-7-16(18)11-23/h5-10,15,19-20H,12-14H2,1-4H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: HQOZRXZGEBWALA-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-((3S*,4R*)-1-{[5-(2-cyanophenyl)-2-furyl]methyl}-4-isopropylpyrrolidin-3-yl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23170677
• LogD (pH = 7.4): 1.5078529
• Log P: 2.6929946
• Molar Refractivity: 109.7232 cm^3
• Polarizability: 43.382977 Å^3
• Polar Surface Area: 72.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.96
• Polar Surface Area: 72.51 Å^2
• Rotatable Bonds: 5