(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 866205
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: N1(C(=O)c2cn3c(nnn3)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H22N6O2/c1-23(2)17-12-24(11-16(17)13-4-7-15(27-3)8-5-13)19(26)14-6-9-18-20-21-22-25(18)10-14/h4-10,16-17H,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SEDSKEHIPTVREP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Log P: 1.5232277
• Molar Refractivity: 114.5829 cm^3
• Polarizability: 38.340706 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3542137
• LogD (pH = 7.4): 0.39659753

供应商提供(Chembridge)

• Log P: -0.15
• LOG S: -3.05
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0