8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 865594
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c12c(nsn1)ccc(c2)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H26N4O2S/c1-25-10-2-7-23-14-19(12-18(23)24)5-8-22(9-6-19)13-15-3-4-16-17(11-15)21-26-20-16/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: DLFTVGUVONDTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9498188
• LogD (pH = 7.4): 0.8136209
• Log P: 1.5112306
• Molar Refractivity: 103.5531 cm^3
• Polarizability: 40.69923 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.39
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6