3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]urea

• ChemBase ID: 462591
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)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)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)16-11-24(12-18(16)22-20(26)23(3)4)19(25)15-9-14-7-5-6-8-17(14)21-10-15/h5-10,13,16,18H,11-12H2,1-4H3,(H,22,26)/t16-,18+/m0/s1
• InChIKey: GEWZVDXXSKHIRM-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(3-quinolinylcarbonyl)-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7223278
• LogD (pH = 7.4): 1.7236584
• Log P: 1.7236755
• Molar Refractivity: 100.8474 cm^3
• Polarizability: 39.807938 Å^3
• Polar Surface Area: 65.54 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: 2.04
• LOG S: -3.53
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3