2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 516890
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H26N6O2/c28-20(16-27-19(22-23-24-27)15-25-11-13-29-14-12-25)26-9-7-21(8-10-26)6-5-17-3-1-2-4-18(17)21/h1-6H,7-16H2
• InChIKey: DWBWJZAJOLDZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.59392893
• LogD (pH = 7.4): 0.60868603
• Log P: 0.6088774
• Molar Refractivity: 123.7953 cm^3
• Polarizability: 41.849354 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.1
• LOG S: -1.15
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4