1-cyclopentyl-4-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 460662
• Molecular Formular: C14H22N6O3
• Molecular Mass: 322.36288
• Monoisotopic Mass: 322.17533859
• SMILES: n1(nncn1)CC(=O)N1CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)Cn1nncn1)C1CCCC1
• InChI: InChI=1S/C14H22N6O3/c21-13(9-20-16-10-15-17-20)19-6-5-18(12-3-1-2-4-12)7-11(8-19)14(22)23/h10-12H,1-9H2,(H,22,23)
• InChIKey: KGIHKCBODDJVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-4-[2-(1,2,3,4-tetrazol-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-cyclopentyl-4-(2H-tetrazol-2-ylacetyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0502536
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8875902
• LogD (pH = 7.4): -2.8924541
• Log P: -2.8868873
• Molar Refractivity: 94.2295 cm^3
• Polarizability: 31.247484 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.83
• LOG S: -2.26
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4