1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 839308
• Molecular Formular: C18H31N7O
• Molecular Mass: 361.48504
• Monoisotopic Mass: 361.25900865
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C18H31N7O/c26-18(15-25-17(19-20-21-25)14-22-8-3-4-9-22)24-11-5-10-23(12-13-24)16-6-1-2-7-16/h16H,1-15H2
• InChIKey: YCOKJOVIUZXUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 1-cyclopentyl-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.92514
• LogD (pH = 7.4): -1.4552263
• Log P: 0.1532464
• Molar Refractivity: 113.9742 cm^3
• Polarizability: 38.790226 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.02
• LOG S: 0.49
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5