1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase ID: 683732
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12C(C(=O)N3CCC4(C=Cc5c4cccc5)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H23N5O/c26-19(16-6-3-4-12-25-18(16)21-22-23-25)24-13-10-20(11-14-24)9-8-15-5-1-2-7-17(15)20/h1-2,5,7-9,16H,3-4,6,10-14H2
• InChIKey: CAFCGOBDWRVEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}spiro[indene-1,4'-piperidine]
• Synonyms: 1'-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3087153
• LogD (pH = 7.4): 2.3087153
• Log P: 2.3087153
• Molar Refractivity: 113.5962 cm^3
• Polarizability: 37.69812 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.58
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 1