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

• ChemBase ID: 444873
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(C#N)cccc1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)16-11-22(12-17(16)20-18(23)21(3)4)10-15-8-6-5-7-14(15)9-19/h5-8,13,16-17H,10-12H2,1-4H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: IXNOONHNPWDERO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.043804884
• LogD (pH = 7.4): 1.6935654
• Log P: 2.0655212
• Molar Refractivity: 92.3186 cm^3
• Polarizability: 35.55437 Å^3
• Polar Surface Area: 59.37 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: 2.3
• LOG S: -3.72
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 4