(3R,4S)-4-(4-methoxyphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 580490
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H18N6O2/c1-25-13-4-2-11(3-5-13)14-9-22(10-15(14)18)17(24)12-6-7-23-16(8-12)19-20-21-23/h2-8,14-15H,9-10,18H2,1H3/t14-,15+/m1/s1
• InChIKey: YROHYPLSHUQFKC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-methoxyphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(4-methoxyphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(4-methoxyphenyl)-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2005348
• LogD (pH = 7.4): -0.8963943
• Log P: 0.70759934
• Molar Refractivity: 104.5136 cm^3
• Polarizability: 34.6712 Å^3
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.53
• LOG S: -2.52
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 3