2-cyclopentyl-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 697315
• Molecular Formular: C20H32N4OS
• Molecular Mass: 376.55928
• Monoisotopic Mass: 376.22968266
• SMILES: c1(c(nns1)C(C)C)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C20H32N4OS/c1-15(2)19-17(26-22-21-19)12-23-11-5-9-20(13-23)10-8-18(25)24(14-20)16-6-3-4-7-16/h15-16H,3-14H2,1-2H3
• InChIKey: KWNPFQZRHSPAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-8-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-8-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.897 cm^3
• Polarizability: 40.87595 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.152432
• LogD (pH = 7.4): 2.8774967
• Log P: 3.4058645

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.93