4-[(2S)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 313585
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc(cc1)Cn1cnnn1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O3/c25-17(15-5-3-14(4-6-15)12-23-13-19-20-21-23)24-7-1-2-16(24)18(26)22-8-10-27-11-9-22/h3-6,13,16H,1-2,7-12H2/t16-/m0/s1
• InChIKey: AFOBAUQSLUKWEK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973629
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.10717679
• LogD (pH = 7.4): -0.107176624
• Log P: -0.107176624
• Molar Refractivity: 111.08 cm^3
• Polarizability: 36.686886 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.96
• LOG S: -2.39
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4