(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 520812
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C22H26N4O2/c1-13-6-8-16(9-7-13)18-11-26(12-19(18)25(4)5)22(27)17-10-14(2)23-21-20(17)15(3)24-28-21/h6-10,18-19H,11-12H2,1-5H3/t18-,19+/m0/s1
• InChIKey: IHOJTVWXLJATNR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74935824
• LogD (pH = 7.4): 0.9940072
• Log P: 2.1605868
• Molar Refractivity: 109.8165 cm^3
• Polarizability: 41.842777 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3