1-[(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 411405
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-10(2)14-8-24(9-15(14)21-19(26)23(5)6)18(25)13-7-11(3)20-17-16(13)12(4)22-27-17/h7,10,14-15H,8-9H2,1-6H3,(H,21,26)/t14-,15+/m0/s1
• InChIKey: ARZOLTQVFAVUBG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3619722
• LogD (pH = 7.4): 0.36197403
• Log P: 0.36197406
• Molar Refractivity: 101.6745 cm^3
• Polarizability: 38.712288 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.51
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3