2-{[1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-1,3-benzothiazole

• ChemBase ID: 583582
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: C1(C2(C1)CCN(Cc1nc3c(s1)cccc3)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC21CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H30N4OS/c1-24-9-4-10-26(14-13-24)21(27)17-15-22(17)7-11-25(12-8-22)16-20-23-18-5-2-3-6-19(18)28-20/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: JYDHEGSXRIHZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{[1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-1,3-benzothiazole
• Synonyms: 2-({1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]oct-6-yl}methyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6967974
• LogD (pH = 7.4): 0.75790614
• Log P: 1.8719748
• Molar Refractivity: 113.1329 cm^3
• Polarizability: 45.327053 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.26
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3