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

• ChemBase ID: 722295
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C23H30N6O/c30-22(18-29-21(24-25-26-29)17-27-13-5-1-2-6-14-27)28-15-11-23(12-16-28)10-9-19-7-3-4-8-20(19)23/h3-4,7-10H,1-2,5-6,11-18H2
• InChIKey: RFMRAPQCOPOKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9089595
• LogD (pH = 7.4): 2.045274
• Log P: 2.1223128
• Molar Refractivity: 131.4638 cm^3
• Polarizability: 44.826458 Å^3
• Polar Surface Area: 67.15 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: 2.94
• LOG S: -2.73
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4